Molecule

ID:43271

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-7-6-4(9)2-1-3-5(6)10-11-7/h1-3H,(H,10,11)
InChIKey
KQVVWXSIPZGIAN-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1c(Br)n[nH]2
Isomeric Smiles
n1c(c2c([nH]1)cccc2Cl)Br
Calculated Properties
JChem
Acid pKa
12.689911
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8746266
LogD (pH = 7.4)
2.8746247
Log P
2.874627
Molar Refractivity
49.3429
Polarizability
19.395113
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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