Molecule

ID:25086

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-4H,1H3,(H,11,12)
InChIKey
WKFDOUULOOHNCG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(n2)C(=O)C
Isomeric Smiles
c1(nc2c([nH]1)cc(cc2)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
8.679752
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7967763
LogD (pH = 7.4)
1.7792784
Log P
1.7987411
Molar Refractivity
49.6533
Polarizability
20.257824
Polar Surface Area
45.75
Rotatable Bonds
1
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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