Molecule

ID:22828

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₃
Molecular Mass
320.77078
Exact Mass
320.09277009
Charge
0
InChI
InChI=1S/C16H17ClN2O3/c1-10-7-11(17)3-5-14(10)22-9-16(20)19-13-8-12(18)4-6-15(13)21-2/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKey
PAWYAVFBONFZPV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)COc1ccc(cc1C)Cl)N
Isomeric Smiles
c1(NC(=O)COc2c(cc(cc2)Cl)C)cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
11.5660925
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8139534
LogD (pH = 7.4)
2.8581066
Log P
2.8587286
Molar Refractivity
87.8927
Polarizability
32.78439
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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