Molecule

ID:23210

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10(2)21-15-6-4-3-5-12(15)16(20)19-11-7-8-13(17)14(18)9-11/h3-10H,18H2,1-2H3,(H,19,20)
InChIKey
WAGFGTVCBAOBQA-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1C(=O)Nc1ccc(c(c1)N)Cl)C
Isomeric Smiles
C(=O)(c1c(OC(C)C)cccc1)Nc1cc(c(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
12.099728
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4556794
LogD (pH = 7.4)
3.4559493
Log P
3.455961
Molar Refractivity
86.7273
Polarizability
32.14635
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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