Molecule

ID:79472

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO
Molecular Mass
231.33334
Exact Mass
231.1623143
Charge
0
InChI
InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3
InChIKey
AKXIIOLURNATOC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Isomeric Smiles
N#Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
9.087129
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6157775
LogD (pH = 7.4)
4.6071067
Log P
4.615889
Molar Refractivity
71.0923
Polarizability
27.35119
Polar Surface Area
44.02
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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