Molecule

ID:25489

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-11(2)24-14-6-3-12(4-7-14)18-10-16(19(22)23)15-9-13(20)5-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)
InChIKey
YKTBWWOABKBHLQ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5576494
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1035361
LogD (pH = 7.4)
1.6834276
Log P
5.0413156
Molar Refractivity
92.4351
Polarizability
38.29326
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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