Mrv1652309032023462D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031131

> <DATABASE_NAME>
foodb

> <SMILES>
NCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

> <INCHI_KEY>
XFNJVJPLKCPIBV-UHFFFAOYSA-N

> <FORMULA>
C3H10N2

> <MOLECULAR_WEIGHT>
74.1249

> <EXACT_MASS>
74.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.059383875573538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-diamine

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.362482935

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.169241483553524

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
22.734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,ω-propanediamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031131

> <GENERIC_NAME>
propane-1,3-diamine

$$$$