Molecule

ID:25567

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₃
Molecular Mass
369.8414
Exact Mass
369.11317119
Charge
0
InChI
InChI=1S/C21H20ClNO3/c1-12(2)11-26-15-6-4-5-14(9-15)19-10-17(21(24)25)16-7-8-18(22)13(3)20(16)23-19/h4-10,12H,11H2,1-3H3,(H,24,25)
InChIKey
RMXDIEJWLCTIFI-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)C
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(OCC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
3.57972
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.109583
LogD (pH = 7.4)
2.675246
Log P
6.025657
Molar Refractivity
102.0531
Polarizability
41.911976
Polar Surface Area
59.42
Rotatable Bonds
5
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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