Molecule

ID:23173

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-3-16(22-13-7-4-11(2)5-8-13)17(21)20-12-6-9-14(18)15(19)10-12/h4-10,16H,3,19H2,1-2H3,(H,20,21)
InChIKey
YRFWOCGNARONSX-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(c(c1)N)Cl)Oc1ccc(cc1)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(cc1)C)CC
Calculated Properties
JChem
Acid pKa
12.589733
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1073265
LogD (pH = 7.4)
4.1076794
Log P
4.1076865
Molar Refractivity
90.4474
Polarizability
33.932007
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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