Molecule

ID:25580

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₂
Molecular Mass
339.81542
Exact Mass
339.1026065
Charge
0
InChI
InChI=1S/C20H18ClNO2/c1-12(2)10-13-6-8-14(9-7-13)18-11-16(20(23)24)15-4-3-5-17(21)19(15)22-18/h3-9,11-12H,10H2,1-2H3,(H,23,24)
InChIKey
NHKNMYMBZMWTPL-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)CC(C)C)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.562424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.183269
LogD (pH = 7.4)
2.7592854
Log P
6.1151814
Molar Refractivity
95.5963
Polarizability
39.43892
Polar Surface Area
50.19
Rotatable Bonds
4
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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