Molecule

ID:58735

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO₃
Molecular Mass
225.62842
Exact Mass
225.0192708
Charge
0
InChI
InChI=1S/C10H8ClNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)
InChIKey
KCRLPVUNGCRWTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
c1cc(cc2c1NC(=O)C2CC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.663773
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.49039206
LogD (pH = 7.4)
-1.9762999
Log P
1.343408
Molar Refractivity
55.2306
Polarizability
20.649454
Polar Surface Area
66.4
Rotatable Bonds
2
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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