Molecule

ID:25574

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₂
Molecular Mass
339.81542
Exact Mass
339.1026065
Charge
0
InChI
InChI=1S/C20H18ClNO2/c1-20(2,3)13-9-7-12(8-10-13)17-11-15(19(23)24)14-5-4-6-16(21)18(14)22-17/h4-11H,1-3H3,(H,23,24)
InChIKey
QUMCMNSPPSHIEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2Cl)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5624146
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0387435
LogD (pH = 7.4)
2.6147625
Log P
5.97066
Molar Refractivity
95.4704
Polarizability
39.437717
Polar Surface Area
50.19
Rotatable Bonds
3
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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