Mrv0541 02231215452D          

  6  5  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
DB01826

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3

> <INCHI_KEY>
FSBLVBBRXSCOKU-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.1317

> <EXACT_MASS>
83.073499293

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999993924067

> <JCHEM_AVERAGE_POLARIZABILITY>
10.220776277928707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanobutane

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
-0.634509988542612

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.21638704055433

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
35.3852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01826

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butyl Isocyanide

$$$$