3-Hydroxycapric acid.mol
  Mrv1652305271900182D          

 11 10  0  0  0  0            999 V2000
   -1.2375   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022905

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CCS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1

> <INCHI_KEY>
VBOQYPQEPHKASR-VKHMYHEASA-N

> <FORMULA>
C4H9NO5S

> <MOLECULAR_WEIGHT>
183.183

> <EXACT_MASS>
183.020143093

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.692732434804336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-sulfobutanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-2.90591122812339

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.3892367160594725

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2525954713848684

> <JCHEM_PKA_STRONGEST_BASIC>
9.511223417279629

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000001

> <JCHEM_REFRACTIVITY>
35.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homocysteic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022905

> <GENERIC_NAME>
L-Homocysteic acid

$$$$