EPN
  Mrv0541 02241213362D          

 14 14  0  0  0  0            999 V2000
   -2.2934   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.9551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7079    1.7801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4224    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
DB07722

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCOC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2

> <INCHI_KEY>
XHRNQMMJGWBTBU-UHFFFAOYSA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.685421774581873e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.505561983838284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-nitrophenoxy)propan-1-ol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.1254164666666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.89874281887176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4056898910254922

> <JCHEM_POLAR_SURFACE_AREA>
72.6

> <JCHEM_REFRACTIVITY>
49.99940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-NITRO-PHENOXY)-PROPAN-1-OL

$$$$