Mrv1652304062013012D          

  9  8  0  0  0  0            999 V2000
    1.6501    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
BMDB0096101

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC[N+](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/q+1

> <INCHI_KEY>
RPBWECFHDHMPJN-UHFFFAOYSA-N

> <FORMULA>
C6H14NO2

> <MOLECULAR_WEIGHT>
132.1809

> <EXACT_MASS>
132.102453697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.938247710112956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl(hydroxy)oxoazanium

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.2582948571384124

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454906734340742

> <JCHEM_POLAR_SURFACE_AREA>
40.309999999999995

> <JCHEM_REFRACTIVITY>
35.780699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl(hydroxy)oxoazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096101

> <GENERIC_NAME>
1-Nitrohexane

$$$$