Molecule

ID:25558

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-11(2)24-13-6-3-5-12(9-13)17-10-15(19(22)23)14-7-4-8-16(20)18(14)21-17/h3-11H,1-2H3,(H,22,23)
InChIKey
RSGYGZCDHDUTCT-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OC(C)C)ccc1)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5621576
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1092389
LogD (pH = 7.4)
1.6853627
Log P
5.0413156
Molar Refractivity
92.4351
Polarizability
38.32308
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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