Molecule

ID:25562

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₃
Molecular Mass
355.81482
Exact Mass
355.09752112
Charge
0
InChI
InChI=1S/C20H18ClNO3/c1-12(2)11-25-14-8-6-13(7-9-14)18-10-16(20(23)24)15-4-3-5-17(21)19(15)22-18/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKey
XHWUFAQWILHRAZ-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(OCC(C)C)cc1)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5624917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5803525
LogD (pH = 7.4)
2.1563497
Log P
5.5122356
Molar Refractivity
97.0119
Polarizability
40.164898
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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