Molecule

ID:90666

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c1-6(13)12-5-7-8(10)3-2-4-9(7)11-12/h2-5H,1H3
InChIKey
AFZQNUVTJOWLTR-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1cn(n2)C(=O)C
Isomeric Smiles
n1(cc2c(cccc2n1)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
19.063726
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5766107
LogD (pH = 7.4)
1.5766107
Log P
1.5766107
Molar Refractivity
49.8987
Polarizability
20.266748
Polar Surface Area
34.89
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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