Molecule

ID:22120

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN
Molecular Mass
165.61952
Exact Mass
165.03452694
Charge
0
InChI
InChI=1S/C9H8ClN/c1-6-4-7-2-3-8(10)5-9(7)11-6/h2-5,11H,1H3
InChIKey
NNJZGKJLPCDYQB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(c2)C
Isomeric Smiles
c1c(cc2c(c1)cc([nH]2)C)Cl
Calculated Properties
JChem
Acid pKa
16.24512
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.8756137
LogD (pH = 7.4)
2.8756137
Log P
2.8756137
Molar Refractivity
47.099
Polarizability
19.179445
Polar Surface Area
15.79
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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