
  Mrv0541 02231218562D          

  9  8  0  0  0  0            999 V2000
    0.3202    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  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  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000267

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CC(=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
NMUOATVLLQEYHI-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4

> <MOLECULAR_WEIGHT>
131.0868

> <EXACT_MASS>
131.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.554870288773309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminobutanedioic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.511461691327299

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9836401352027853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281960006543796

> <JCHEM_PKA_STRONGEST_BASIC>
2.4824191793309613

> <JCHEM_POLAR_SURFACE_AREA>
98.44999999999999

> <JCHEM_REFRACTIVITY>
36.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iminosuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
