Molecule

ID:22723

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10-3-5-13(18)8-14(10)19-16(20)9-21-15-6-4-12(17)7-11(15)2/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKey
UGYLFKDVALATFX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(N)ccc1C)COc1ccc(cc1C)Cl
Isomeric Smiles
c1(NC(=O)COc2c(cc(cc2)Cl)C)cc(N)ccc1C
Calculated Properties
JChem
Acid pKa
12.58677
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.508158
LogD (pH = 7.4)
3.5295389
Log P
3.5298212
Molar Refractivity
86.4707
Polarizability
32.011425
Polar Surface Area
64.35
Rotatable Bonds
4
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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