Molecule

ID:31983

General Information
Structure
Molecular Formula
C₉H₇ClN₂
Molecular Mass
178.61828
Exact Mass
178.02977591
Charge
0
InChI
InChI=1S/C9H7ClN2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,(H2,11,12)
InChIKey
ANAOKPHXXDXCAL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(N)ccn2
Isomeric Smiles
c12c(nccc1N)ccc(c2)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6753147
LogD (pH = 7.4)
1.6461092
Log P
1.9060192
Molar Refractivity
49.4845
Polarizability
19.942875
Polar Surface Area
38.91
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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