Molecule

ID:42499

General Information
Structure
Molecular Formula
C₁₀H₈ClNO₃
Molecular Mass
225.62842
Exact Mass
225.0192708
Charge
0
InChI
InChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKey
MIAHXWVABDHISZ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc2c(c1)NC(=O)CO2
Isomeric Smiles
N1c2cc(C(=O)CCl)ccc2OCC1=O
Calculated Properties
JChem
Acid pKa
11.48561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84960485
LogD (pH = 7.4)
0.8495714
Log P
0.84960526
Molar Refractivity
55.9811
Polarizability
20.814419
Polar Surface Area
55.4
Rotatable Bonds
2
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
References
Bioactivity
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