Molecule

ID:5334

General Information
Structure
Molecular Formula
C₁₃H₇Br₂Cl₂NO₂
Molecular Mass
439.91418
Exact Mass
436.82205783
Charge
0
InChI
InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)
InChIKey
IFLWCZRMFPKYBN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)Nc1cc(Br)c(c(c1)Br)O)Cl
Isomeric Smiles
c1c(Br)c(O)c(Br)cc1NC(=O)c1cc(Cl)ccc1Cl
Calculated Properties
JChem
Acid pKa
6.716593
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.481759
LogD (pH = 7.4)
4.7578197
Log P
5.5071597
Molar Refractivity
88.4276
Polarizability
33.30699
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.96
LOG S
-5.66
Solubility (Water)
9.62e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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