Molecule

ID:80072

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Br₂ClO₂
Molecular Mass
418.50764
Exact Mass
415.88143127
Charge
0
InChI
InChI=1S/C15H11Br2ClO2/c16-13(9-4-2-1-3-5-9)14(17)15(20)11-8-10(18)6-7-12(11)19/h1-8,13-14,19H
InChIKey
XFSWZAIWCDGXRX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)C(C(c1ccccc1)Br)Br)O
Isomeric Smiles
O=C(c1cc(ccc1O)Cl)C(C(c1ccccc1)Br)Br
Calculated Properties
JChem
Acid pKa
9.532217
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.0503535
LogD (pH = 7.4)
6.0472264
Log P
6.0503936
Molar Refractivity
87.3381
Polarizability
33.551483
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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