Mrv1652310201623172D          

 14 14  0  0  0  0            999 V2000
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.2334    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    1.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8433    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    2.4243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8436    1.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6683    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    2.5105    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <DATABASE_ID>
DB12060

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1(CN(C1)C(=O)CBr)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2

> <INCHI_KEY>
JODKFOVZURLVTG-UHFFFAOYSA-N

> <FORMULA>
C5H6BrN3O5

> <MOLECULAR_WEIGHT>
268.023

> <EXACT_MASS>
266.949083

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.328707271059745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-1-(3,3-dinitroazetidin-1-yl)ethan-1-one

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.24318237233333323

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.043844020894548

> <JCHEM_POLAR_SURFACE_AREA>
106.59

> <JCHEM_REFRACTIVITY>
44.10100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-1-(3,3-dinitroazetidin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12060

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RRx-001

> <SYNONYMS>
N-(Bromoacetyl)-3,3-Dinitroazetidine

$$$$