Molecule

ID:42404

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇BrCl₃NO₂
Molecular Mass
395.46318
Exact Mass
392.87257351
Charge
0
InChI
InChI=1S/C13H7BrCl3NO2/c14-9-3-1-2-7(4-9)11(19)8-5-10(18-6-8)12(20)13(15,16)17/h1-6,18H
InChIKey
ADSONFOHTBOVIU-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
10.25943
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5112653
LogD (pH = 7.4)
4.510695
Log P
4.5112724
Molar Refractivity
84.81
Polarizability
32.01278
Polar Surface Area
49.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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