Molecule

ID:24989

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₂
Molecular Mass
195.60244
Exact Mass
195.00870612
Charge
0
InChI
InChI=1S/C9H6ClNO2/c10-5-1-2-8-6(3-5)7(4-12)9(13)11-8/h1-4,7H,(H,11,13)
InChIKey
RBNCTFLGZDZZSN-UHFFFAOYSA-N
Canonic Smiles
O=CC1C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
C1(=O)C(c2c(N1)ccc(c2)Cl)C=O
Calculated Properties
JChem
Acid pKa
4.4574795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.17495954
LogD (pH = 7.4)
-1.4994713
Log P
1.2521574
Molar Refractivity
49.756
Polarizability
18.316021
Polar Surface Area
46.17
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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