Mrv1652306031609492D          

 20 22  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045935

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1N=C(C2=CC=CC=N2)C2=C(C=CC(Br)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)

> <INCHI_KEY>
URRUSNGCYBXNLO-UHFFFAOYSA-N

> <FORMULA>
C14H10BrN3O2

> <MOLECULAR_WEIGHT>
332.157

> <EXACT_MASS>
330.99564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27617915448259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-5-(pyridin-2-yl)-3H-1,4-benzodiazepine-2,3-diol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.548689226577294

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.977385238730744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0051541827778623

> <JCHEM_PKA_STRONGEST_BASIC>
2.6335171287564894

> <JCHEM_POLAR_SURFACE_AREA>
78.07000000000001

> <JCHEM_REFRACTIVITY>
78.93860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-bromo-5-(pyridin-2-yl)-3H-1,4-benzodiazepine-2,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromazepam, hydroxy

> <CAS>
13132-73-5

$$$$