ChEBI
  Mrv1652309042000192D          

 14 14  0  0  1  0            999 V2000
    7.7084   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -3.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -3.0016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7310   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -3.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -2.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -4.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -2.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  7  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB004894

> <DATABASE_NAME>
CDB

> <SMILES>
N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
AHMIDUVKSGCHAU-LURJTMIESA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.058114570835116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.0996093301828904

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8696975640830837

> <JCHEM_PKA_STRONGEST_BASIC>
9.06375153550613

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
49.478100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopaquinone

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004894

> <GENERIC_NAME>
Dopaquinone

$$$$