Mrv0541 05061307252D          

 23 24  0  0  0  0            999 V2000
    0.0000    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
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 12  9  2  0  0  0  0
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 23 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028023

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3

> <INCHI_KEY>
CJFIRBOMWZKLHJ-UHFFFAOYSA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.2782

> <EXACT_MASS>
318.073952802

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.372725284467425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.138774195

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556631199274854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.60303491783735

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3573003860075

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
79.95559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)propanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mycochromone

> <CAS>
71339-45-2

$$$$