Mrv0541 02241204102D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1791

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C2N=CC=CC2=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
ZDASUJMDVPTNTF-UHFFFAOYSA-N

> <FORMULA>
C9H5Br2NO

> <MOLECULAR_WEIGHT>
302.95

> <EXACT_MASS>
300.873789081

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.700332101183353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dibromoquinolin-8-ol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.364840400333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.13522667180072

> <JCHEM_PKA_STRONGEST_BASIC>
3.307854889486033

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
57.2058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
broxyquinoline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1791

> <NAME>
Broxyquinoline

> <CAS>
521-74-4

> <SYNONYMS>
5, 7-Dibromo-8-quinolinol; 5, 7-Dibromoquinolin-8-ol; 5,7-Dibromo-8-quinolinol; 5,7-Dibromo-oxine; 5,7-Dibromooxine; 5,7-Dibromoquinolin-8-ol; Brodiar; Bromoxin; Brossichinolina; Broxichinolinum; Broxiquinoline; Broxykinolin; Broxyquinolin; Colepur; Colipar; Dibromohydroxyquinoline; Dibromoksin; Dibromoquin; Dibromoxin; Dibromoxine; Dibromoxyquinoline; Fenilor; Intensopan; Paramiba; Paramibe; Starogyn

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

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