Mrv1718005011813062D          

  8  7  0  0  0  0            999 V2000
   -1.4314   -0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.4123    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4314    0.0020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.4165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
DBMET02073

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(Br)(CO)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2

> <INCHI_KEY>
OGGHUMVMTWCANK-UHFFFAOYSA-N

> <FORMULA>
C2H4BrNO3

> <MOLECULAR_WEIGHT>
169.962

> <EXACT_MASS>
168.937456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.486601888126224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-nitroethan-1-ol

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.0448507706666665

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.91816873543858

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.597221097858791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6176740820011597

> <JCHEM_POLAR_SURFACE_AREA>
63.37

> <JCHEM_REFRACTIVITY>
25.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-2-nitroethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02073

> <NAME>
Bromonitroethanol

> <UNII>
FA22WV2B2Z

$$$$