Molecule

ID:112108

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂ClNO₃
Molecular Mass
323.81448
Exact Mass
323.12882125
Charge
0
InChI
InChI=1S/C17H21NO3.ClH/c1-12(13-6-4-3-5-7-13)17(19)21-16-10-14-8-9-15(11-16)18(14,2)20;/h3-7,14-16H,1,8-11H2,2H3;1H
InChIKey
KAOVHIDOJCEMNL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)c1ccccc1)OC1CC2CCC(C1)[N+]2([O-])C.Cl
Isomeric Smiles
Cl.C[N+]1([O-])C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.65126
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0079405
LogD (pH = 7.4)
2.008024
Log P
2.008025
Molar Refractivity
80.89
Polarizability
31.373358
Polar Surface Area
53.18
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
No Data Available
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Molecule Details
References
Bioactivity
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