Mrv1652304062013012D          

 10  9  0  0  0  0            999 V2000
    1.6504    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.6188    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  9  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
  8 10  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
BMDB0096100

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1

> <INCHI_KEY>
FVLWFQZJXWIROM-UHFFFAOYSA-N

> <FORMULA>
C7H16NO2

> <MOLECULAR_WEIGHT>
146.2074

> <EXACT_MASS>
146.118103761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.008621795526288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptyl(hydroxy)oxoazanium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.18627380786158754

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454846175826134

> <JCHEM_POLAR_SURFACE_AREA>
40.309999999999995

> <JCHEM_REFRACTIVITY>
40.381699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptyl(hydroxy)oxoazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096100

> <GENERIC_NAME>
1-Nitroheptane

$$$$