Molecule

ID:28158

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂
Molecular Mass
271.35414
Exact Mass
271.15722892
Charge
0
InChI
InChI=1S/C17H21NO2/c1-17(2,3)11-5-7-15-13(9-11)12-8-10(16(19)20)4-6-14(12)18-15/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,19,20)
InChIKey
NXXWVPYKLMIUSJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)c1CC(CCc1[nH]2)C(C)(C)C
Isomeric Smiles
c12c([nH]c3c1cc(C(=O)O)cc3)CCC(C2)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.974421
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.730538
LogD (pH = 7.4)
1.0910354
Log P
4.2645926
Molar Refractivity
80.0877
Polarizability
31.717321
Polar Surface Area
53.09
Rotatable Bonds
2
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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