Mrv0541 10101211162D          

 12 11  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003495

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-

> <INCHI_KEY>
GHIKATUDZMBUJC-IHWYPQMZSA-N

> <FORMULA>
C5H8N2O4

> <MOLECULAR_WEIGHT>
160.128

> <EXACT_MASS>
160.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.206067251534062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.26135709256319345

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.790927310377915

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.577716630998853

> <JCHEM_PKA_STRONGEST_BASIC>
6.941345113267627

> <JCHEM_POLAR_SURFACE_AREA>
102.64000000000001

> <JCHEM_REFRACTIVITY>
45.9778

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-eneperoxoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23105

> <GENERIC_NAME>
(Z)-2-Methyl-ureidoacrylate peracid

$$$$