Molecule

ID:22801

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₃
Molecular Mass
320.77078
Exact Mass
320.09277009
Charge
0
InChI
InChI=1S/C16H17ClN2O3/c1-10-7-12(4-5-13(10)17)22-9-16(20)19-14-8-11(18)3-6-15(14)21-2/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKey
WFADGBMDJXQLGN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)COc1ccc(c(c1)C)Cl)N
Isomeric Smiles
c1(NC(=O)COc2cc(c(cc2)Cl)C)cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
11.566123
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.811664
LogD (pH = 7.4)
2.8580747
Log P
2.8587286
Molar Refractivity
87.8927
Polarizability
32.783188
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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