Mrv0541 02241205112D          

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M  END
> <DATABASE_ID>
T3D3102

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CC(C1=CC=CC=C1)C1=C(O)OC2=CC=CC=C2C1=O)C1=CC=C(C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32,34H,18H2

> <INCHI_KEY>
IUZFQERQUZLNKQ-UHFFFAOYSA-N

> <FORMULA>
C30H23BrO4

> <MOLECULAR_WEIGHT>
527.405

> <EXACT_MASS>
526.077971871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.65789894715756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl}-2-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
7.274512572999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448755348772746

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.11454320222375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0461914577672973

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
149.73979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromadiolone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3102

> <NAME>
Bromadiolone

> <CAS>
28772-56-7

> <SYNONYMS>
Boldo; Boot hill; Bromadiolon; Bromatrol; Bromodialone; Bromodiolone; Bromone; Bromore; Broprodifacoum; Canadien 2000; Contrac; Contrax; Eradic; MAKI; Rafix; Ratimus; Rotox; Sup'operats; Super-caid; Super-cald; Super-rozol; Temus; Topidion

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organobromide; Ester; Bromide Compound; Synthetic Compound

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