Molecule

ID:72433

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClNO₃
Molecular Mass
289.71368
Exact Mass
289.05057093
Charge
0
InChI
InChI=1S/C15H12ClNO3/c16-14(10-4-2-1-3-5-10)15(18)17-11-6-7-12-13(8-11)20-9-19-12/h1-8,14H,9H2,(H,17,18)
InChIKey
CJKPHZOORSQRPB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)Nc1ccc2c(c1)OCO2
Isomeric Smiles
C(=O)(Nc1cc2c(OCO2)cc1)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
13.171157
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.307963
LogD (pH = 7.4)
3.3079622
Log P
3.307963
Molar Refractivity
75.799
Polarizability
29.108313
Polar Surface Area
47.56
Rotatable Bonds
3
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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