Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    0.8251    0.0000    0.0000 N   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
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005767

> <DATABASE_NAME>
foodb

> <SMILES>
CCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

> <INCHI_KEY>
HPNMFZURTQLUMO-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.72106576977076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethylamine

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.5207374376666667

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.581739743143222

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
24.1906

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylamine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005767

> <GENERIC_NAME>
Diethylamine

$$$$