Molecule

ID:23154

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-2-11-3-6-13(7-4-11)21-10-16(20)19-12-5-8-14(17)15(18)9-12/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKey
VUTKKAHWNQFVRQ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OCC(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
c1(cc(NC(=O)COc2ccc(cc2)CC)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
12.540963
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.460655
LogD (pH = 7.4)
3.4609616
Log P
3.4609685
Molar Refractivity
86.0305
Polarizability
32.092453
Polar Surface Area
64.35
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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