
  Mrv0541 10191209352D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000437

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNO/c2-1-3/h3H

> <INCHI_KEY>
XLJMAIOERFSOGZ-UHFFFAOYSA-N

> <FORMULA>
CHNO

> <MOLECULAR_WEIGHT>
43.0247

> <EXACT_MASS>
43.005813659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.164559028758728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.5380605726666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.35919683797892965

> <JCHEM_PKA_STRONGEST_BASIC>
-9.202687303068014

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
9.2202

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanic acid

> <JCHEM_VEBER_RULE>
0

$$$$
