Molecule

ID:90132

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c1-6(13)12-9-4-8(10)3-2-7(9)5-11-12/h2-5H,1H3
InChIKey
PBUGDGXAYHVXBR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(nc2)C(=O)C
Isomeric Smiles
n1(ncc2ccc(cc12)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
18.987543
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2201614
LogD (pH = 7.4)
1.2201614
Log P
1.2201614
Molar Refractivity
50.1482
Polarizability
20.253195
Polar Surface Area
34.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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