Mrv1652303102016502D          

  5  4  0  0  0  0            999 V2000
    8.8510  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884  -17.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029308

> <DATABASE_NAME>
foodb

> <SMILES>
CC(N)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3

> <INCHI_KEY>
AOHJOMMDDJHIJH-UHFFFAOYSA-N

> <FORMULA>
C3H10N2

> <MOLECULAR_WEIGHT>
74.1249

> <EXACT_MASS>
74.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938837949336087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diamine

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.0058676493333332

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.827353343386934

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
22.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylenediamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029308

> <GENERIC_NAME>
1,2-Diaminopropane

$$$$