Mrv0541 10101211172D          

 11 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003517

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(NC(O)=N)=C(/[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-

> <INCHI_KEY>
JDSSVQWHYUVDDF-UPHRSURJSA-N

> <FORMULA>
C4H6N2O3

> <MOLECULAR_WEIGHT>
130.102

> <EXACT_MASS>
130.037842068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.123461123842745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(C-hydroxycarbonimidoyl)amino]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.9274165565196204

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.934059791869142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0520234566701436

> <JCHEM_PKA_STRONGEST_BASIC>
9.41934044339726

> <JCHEM_POLAR_SURFACE_AREA>
93.41000000000001

> <JCHEM_REFRACTIVITY>
39.9837

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoylamino)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23127

> <GENERIC_NAME>
(Z)-3-Ureidoacrylate

$$$$