Molecule
ID:90952
General Information
Molecular Formula
C₉H₄Br₂ClN
Molecular Mass
321.39576
Exact Mass
318.83990081
Charge
0
InChI
InChI=1S/C9H4Br2ClN/c10-7-4-13-8-3-5(12)1-2-6(8)9(7)11/h1-4H
InChIKey
CTKIMVBVZVAFNS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)ncc(c2Br)Br
Isomeric Smiles
n1cc(c(c2c1cc(cc2)Cl)Br)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.272442
LogD (pH = 7.4)
4.2724504
Log P
4.2724504
Molar Refractivity
60.0297
Polarizability
24.535416
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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