Mrv0541 02241205112D          

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    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3101

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2

> <INCHI_KEY>
LNDUTAIPEYOCDF-UHFFFAOYSA-N

> <FORMULA>
C31H23BrO3

> <MOLECULAR_WEIGHT>
523.417

> <EXACT_MASS>
522.083057249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48200006986059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
8.397469558000001

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194543394259222

> <JCHEM_PKA_STRONGEST_BASIC>
-5.523886162472854

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
151.4109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brodifacoum

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3101

> <NAME>
Brodifacoum

> <CAS>
56073-10-0

> <SYNONYMS>
BFC; Brodifakum; Bromfenacoum; Klerat; Ratak; Super warfarin; Superwarfarin; Talon; Talon rodenticide; Talon-g; Volid

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

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