Mrv1652304272018512D          

  4  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004127

> <DATABASE_NAME>
chemdb

> <SMILES>
NCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2

> <INCHI_KEY>
VVJKKWFAADXIJK-UHFFFAOYSA-N

> <FORMULA>
C3H7N

> <MOLECULAR_WEIGHT>
57.0944

> <EXACT_MASS>
57.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.8440288527842315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-amine

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.10579095799999996

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.662389717190932

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
19.081500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Allylamine

> <CAS>
107-11-9

> <SYNONYMS>
2-Propen-1-amine

$$$$