Molecule

ID:89256

General Information
Structure
Molecular Formula
C₁₄H₂₁NO₂
Molecular Mass
235.32204
Exact Mass
235.15722892
Charge
0
InChI
InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(12(16)17)8-11(15-10)14(4,5)6/h7-8H,1-6H3,(H,16,17)
InChIKey
BWHIWEBPMRLTOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc(c1)C(C)(C)C)C(C)(C)C
Isomeric Smiles
n1c(cc(cc1C(C)(C)C)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8698812
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3774636
LogD (pH = 7.4)
0.9327584
Log P
3.8285782
Molar Refractivity
67.7451
Polarizability
26.3291
Polar Surface Area
50.19
Rotatable Bonds
3
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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