Molecule

ID:43301

General Information
Structure
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-6-3-11-7-5(6)1-4(9)2-10-7/h1-3H,(H,10,11)
InChIKey
MWDJROWZDUZXBP-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1)c(Br)c[nH]2
Isomeric Smiles
c12c([nH]cc1Br)ncc(c2)Cl
Calculated Properties
JChem
Acid pKa
13.8543215
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5945334
LogD (pH = 7.4)
2.5945938
Log P
2.5945947
Molar Refractivity
47.3678
Polarizability
18.729511
Polar Surface Area
28.68
Rotatable Bonds
0
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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