Molecule

ID:40980

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrClN₃
Molecular Mass
308.56108
Exact Mass
306.95118692
Charge
0
InChI
InChI=1S/C12H7BrClN3/c13-10-4-2-1-3-8(10)9(7-15)11-5-6-12(14)17-16-11/h1-6,9H
InChIKey
ONAWCCQCISRDPI-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1Br)c1ccc(nn1)Cl
Isomeric Smiles
C(c1c(Br)cccc1)(c1nnc(cc1)Cl)C#N
Calculated Properties
JChem
Acid pKa
9.769411
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1270921
LogD (pH = 7.4)
3.125266
Log P
3.1271157
Molar Refractivity
71.8377
Polarizability
26.458609
Polar Surface Area
49.57
Rotatable Bonds
2
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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