Mrv1652306031609172D          

  6  5  0  0  0  0            999 V2000
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  3  0  0  0  0  0  0  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
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
CHEM045443

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC[NH2+]CC

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N/c1-3-5-6-4-2/h6H,3-5H2,1-2H3/p+1

> <INCHI_KEY>
XCVNDBIXFPGMIW-UHFFFAOYSA-O

> <FORMULA>
C5H14N

> <MOLECULAR_WEIGHT>
88.173

> <EXACT_MASS>
88.112075875

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.022408304054721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(propyl)azanium

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
1.0432598326666667

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.657966252107055

> <JCHEM_POLAR_SURFACE_AREA>
16.61

> <JCHEM_REFRACTIVITY>
40.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl(propyl)azanium

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-ethylpropylamine

> <CAS>
20193-20-8

$$$$