Mrv0541 02241208322D          

 27 29  0  0  0  0            999 V2000
   -1.1722    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    3.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -2.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -3.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023468

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+

> <INCHI_KEY>
XITPERBRJNUFSB-SOFGYWHQSA-N

> <FORMULA>
C20H18N2O5

> <MOLECULAR_WEIGHT>
366.3673

> <EXACT_MASS>
366.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65692114082602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.7475249799999997

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.22068128630543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7124481240456704

> <JCHEM_PKA_STRONGEST_BASIC>
0.701451947049966

> <JCHEM_POLAR_SURFACE_AREA>
122.65

> <JCHEM_REFRACTIVITY>
100.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Caffeoyltryptophan

> <CAS>
109163-69-1

$$$$