Mrv1533007211515432D          
 
  7  6  0  0  0  0            999 V2000
    9.5703   -9.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847   -9.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9993   -9.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7137   -9.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282   -9.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9993  -10.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7137   -8.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006018

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCC(=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)

> <INCHI_KEY>
WRBRCYPPGUCRHW-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.650318617621668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminobutanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.32135358288556265

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310331630205462

> <JCHEM_PKA_STRONGEST_BASIC>
3.4648050678899738

> <JCHEM_POLAR_SURFACE_AREA>
61.15

> <JCHEM_REFRACTIVITY>
35.08860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23909

> <GENERIC_NAME>
2-Iminobutanoate

$$$$