Mrv1572004221604232D          

 23 26  0  0  0  0            999 V2000
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    5.4011   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1636   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM009072

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(Br)C2=CC=CC=C2N=C1C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H10BrNO3/c19-14-11-7-3-4-8-12(11)20-15(18(14)23)13-16(21)9-5-1-2-6-10(9)17(13)22/h1-8,13,23H

> <INCHI_KEY>
DVBLPJWQXDCAKU-UHFFFAOYSA-N

> <FORMULA>
C18H10BrNO3

> <MOLECULAR_WEIGHT>
368.186

> <EXACT_MASS>
366.984406

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
32.902551774198805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-bromo-3-hydroxyquinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
3.0881708189302284

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441641754317766

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.616282652394812

> <JCHEM_PKA_STRONGEST_BASIC>
3.316290442527351

> <JCHEM_POLAR_SURFACE_AREA>
67.26

> <JCHEM_REFRACTIVITY>
88.3865

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-bromo-3-hydroxyquinolin-2-yl)-2H-indene-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)-

> <CAS>
10319-14-9

> <SYNONYMS>
2-(4-bromo-3-hydroxyquinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione; C.I. Disperse Yellow 64

$$$$