Molecule

ID:42072

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉ClO₃
Molecular Mass
330.80536
Exact Mass
330.10227215
Charge
0
InChI
InChI=1S/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)
InChIKey
RFBJKGPGFZFFEW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)CC(c1ccc(cc1)C(C)C)C(=O)O
Isomeric Smiles
C(C(C(=O)O)c1ccc(cc1)C(C)C)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.1970663
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5601377
LogD (pH = 7.4)
1.8461496
Log P
4.8816004
Molar Refractivity
91.0192
Polarizability
35.162605
Polar Surface Area
54.37
Rotatable Bonds
6
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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