
  Mrv0541 02231219532D          

  5  4  0  0  0  0            999 V2000
   26.8421  -12.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6997  -11.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5565  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2709  -12.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001424

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

> <INCHI_KEY>
AGSPXMVUFBBBMO-UHFFFAOYSA-N

> <FORMULA>
C3H6N2

> <MOLECULAR_WEIGHT>
70.0931

> <EXACT_MASS>
70.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.532632056436379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanenitrile

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.8525139540000001

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.846772644546256

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
19.6821

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β aminopropionitrile

> <JCHEM_VEBER_RULE>
0

$$$$
