Mrv0541 02231219022D          

 10  9  0  0  0  0            999 V2000
    0.4715    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    1.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -1.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001280

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+

> <INCHI_KEY>
QCGTZPZKJPTAEP-REDYYMJGSA-N

> <FORMULA>
C6H7NO3

> <MOLECULAR_WEIGHT>
141.1247

> <EXACT_MASS>
141.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.955028553813651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-3.074032307631351

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.759990591792232

> <JCHEM_PKA_STRONGEST_BASIC>
7.719389495707983

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
37.6251

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminomuconic semialdehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001280

> <GENERIC_NAME>
2-Aminomuconic acid semialdehyde

> <SYNONYMS>
2-Aminomuconate 6-semialdehyde; 2-aminomuconate semialdehyde; 2-aminomuconic semialdehyde

$$$$