Mrv0541 07251209452D          
 
  7  6  0  0  0  0            999 V2000
   10.5836  -10.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642  -10.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642   -9.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626   -9.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -9.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -8.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791   -9.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001682

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-

> <INCHI_KEY>
WQKGFGLGYOHJOG-UPHRSURJSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.38913667371041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-aminoprop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5422764929999999

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.387758948032597

> <JCHEM_PKA_STRONGEST_BASIC>
3.83085932586852

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
22.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peroxyaminoacrylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21275

> <GENERIC_NAME>
Peroxyaminoacrylate

$$$$