Molecule

ID:25591

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₄
Molecular Mass
357.78764
Exact Mass
357.07678568
Charge
0
InChI
InChI=1S/C19H16ClNO4/c1-10-15(20)6-5-12-13(19(22)23)9-16(21-18(10)12)14-8-11(24-2)4-7-17(14)25-3/h4-9H,1-3H3,(H,22,23)
InChIKey
KJMXLJAJNHCRNO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)OC
Isomeric Smiles
c12nc(c3c(ccc(c3)OC)OC)cc(c1ccc(c2C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5774024
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7063127
LogD (pH = 7.4)
1.2728142
Log P
4.6236825
Molar Refractivity
94.7721
Polarizability
38.89014
Polar Surface Area
68.65
Rotatable Bonds
4
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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