Molecule

ID:22800

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₃
Molecular Mass
334.79736
Exact Mass
334.10842016
Charge
0
InChI
InChI=1S/C17H19ClN2O3/c1-10-6-13(7-11(2)17(10)18)23-9-16(21)20-14-8-12(19)4-5-15(14)22-3/h4-8H,9,19H2,1-3H3,(H,20,21)
InChIKey
YPBIJDSHKLKUSD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)COc1cc(C)c(c(c1)C)Cl)N
Isomeric Smiles
c1(NC(=O)COc2cc(c(c(c2)C)Cl)C)cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
11.566122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3242977
LogD (pH = 7.4)
3.371485
Log P
3.37215
Molar Refractivity
92.9339
Polarizability
34.543247
Polar Surface Area
73.58
Rotatable Bonds
5
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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