Molecule

ID:55992

General Information
Structure
Molecular Formula
C₁₀H₈ClNO₃
Molecular Mass
225.62842
Exact Mass
225.0192708
Charge
0
InChI
InChI=1S/C10H8ClNO3/c11-4-9(13)12-7-1-2-8-6(3-7)5-15-10(8)14/h1-3H,4-5H2,(H,12,13)
InChIKey
MTDACMVGUSPWKD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)COC2=O
Isomeric Smiles
C1(=O)c2c(CO1)cc(NC(=O)CCl)cc2
Calculated Properties
JChem
Acid pKa
12.737289
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3030043
LogD (pH = 7.4)
1.3030024
Log P
1.3030043
Molar Refractivity
56.2541
Polarizability
20.817383
Polar Surface Area
55.4
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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