Mrv1718003191817572D          

  9  8  0  0  0  0            999 V2000
   -2.7887    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -0.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.2485    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.2425    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8438    1.0082    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
DBMET02011

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCCO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2

> <INCHI_KEY>
FBOGSWRRYABFKU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO4

> <MOLECULAR_WEIGHT>
135.119

> <EXACT_MASS>
135.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.548602622331465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(nitrooxy)butan-1-ol

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.06715797066666661

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.970471092195915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3743159442735076

> <JCHEM_POLAR_SURFACE_AREA>
72.6

> <JCHEM_REFRACTIVITY>
29.753400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrooxy-1-butanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02011

> <NAME>
Butanediol mononitrate

> <UNII>
U1Q234E2R1

$$$$