Molecule

ID:25547

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-3-24-13-6-4-12(5-7-13)17-10-15(19(22)23)14-8-9-16(20)11(2)18(14)21-17/h4-10H,3H2,1-2H3,(H,22,23)
InChIKey
OLVPQAYESQGLKG-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
3.5805678
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2222784
LogD (pH = 7.4)
1.7878202
Log P
5.1381617
Molar Refractivity
93.0575
Polarizability
38.21896
Polar Surface Area
59.42
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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