Mrv0541 05061305122D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024418

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO5/c7-2-3(5(10)11)6-1-4(8)9/h3,6-7H,1-2H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
NAALTSITEQTADZ-UHFFFAOYSA-N

> <FORMULA>
C5H9NO5

> <MOLECULAR_WEIGHT>
163.1287

> <EXACT_MASS>
163.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.369061939207995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)amino]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-4.508876764815345

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.925047117603355

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1797209253313325

> <JCHEM_PKA_STRONGEST_BASIC>
8.095102427296215

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
32.900200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(carboxymethyl)amino]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-N-Carboxymethylserine

> <CAS>
17136-47-9

$$$$