Mrv0541 02231219002D          

 11 10  0  0  0  0            999 V2000
    6.3203   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -7.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -6.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -6.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -5.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  1  2  2  0  0  0  0
  3  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N\C(=C\C=C/C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1-,4-2+

> <INCHI_KEY>
ZRHONLCTYUYMIQ-HSFFGMMNSA-N

> <FORMULA>
C6H7NO4

> <MOLECULAR_WEIGHT>
157.1241

> <EXACT_MASS>
157.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.022617900204356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-5-aminohexa-2,4-dienedioic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-3.0764525983312816

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8858930807360514

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5823469052998527

> <JCHEM_PKA_STRONGEST_BASIC>
8.370806500114028

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
38.5505

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminomuconate semialdehyde

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054987

> <GENERIC_NAME>
2-Aminomuconic acid

$$$$