Molecule
ID:45179
General Information
Molecular Formula
C₁₀H₆BrClN₂
Molecular Mass
269.52504
Exact Mass
267.94028788
Charge
0
InChI
InChI=1S/C10H6BrClN2/c11-8-6-9(12)13-14-10(8)7-4-2-1-3-5-7/h1-6H
InChIKey
UCPHOSBKNXETOZ-UHFFFAOYSA-N
Canonic Smiles
Clc1nnc(c(c1)Br)c1ccccc1
Isomeric Smiles
n1c(c(cc(n1)Cl)Br)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.401853
LogD (pH = 7.4)
3.4018536
Log P
3.4018536
Molar Refractivity
62.0175
Polarizability
24.185837
Polar Surface Area
25.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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