Molecule

ID:32249

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrCl₃NO
Molecular Mass
317.3944
Exact Mass
314.86200883
Charge
0
InChI
InChI=1S/C8H5BrCl3NO/c9-3-8(14)13-7-2-5(11)4(10)1-6(7)12/h1-2H,3H2,(H,13,14)
InChIKey
CWIXWVNRNRVLQC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1NC(=O)CBr)Cl
Isomeric Smiles
c1(cc(c(cc1Cl)Cl)Cl)NC(=O)CBr
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
3.7459292
LogD (pH = 7.4)
3.7459228
Log P
3.7459292
Molar Refractivity
63.0721
Polarizability
23.951487
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
12.20626
H Acceptors
1
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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