Mrv1652309042000342D          

 15 15  0  0  1  0            999 V2000
   10.6245   -7.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245   -8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   -7.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   -8.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   -7.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   -8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   -9.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811   -8.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   -6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390   -7.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535   -7.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7680   -7.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4824   -7.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680   -6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535   -8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 11 15  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB028336

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CC1=CC(=O)C(=O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1

> <INCHI_KEY>
YWRFBISQAMHSIX-YFKPBYRVSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.846902845749458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.7921812074213297

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.0745824185101345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.730048513025273

> <JCHEM_PKA_STRONGEST_BASIC>
8.775936886531614

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000001

> <JCHEM_REFRACTIVITY>
51.370400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028336

> <GENERIC_NAME>
Topaquinone

$$$$