Molecule

ID:90102

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO₃
Molecular Mass
265.69228
Exact Mass
265.05057093
Charge
0
InChI
InChI=1S/C13H12ClNO3/c1-3-18-13(17)9-6-15-11-7(2)10(14)5-4-8(11)12(9)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey
HOKMOQAMIGSWSJ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(Cl)ccc2c1ncc(c2O)C(=O)OCC
Isomeric Smiles
n1cc(c(c2ccc(c(c12)C)Cl)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.765119
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9550714
LogD (pH = 7.4)
3.9549024
Log P
3.9550862
Molar Refractivity
68.5801
Polarizability
27.453892
Polar Surface Area
59.42
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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