Molecule

ID:58792

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₂
Molecular Mass
235.32204
Exact Mass
235.15722892
Charge
0
InChI
InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey
JLOKPJOOVQELMO-UHFFFAOYSA-N
Canonic Smiles
O=Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Isomeric Smiles
c1(cc(cc(c1O)C(C)(C)C)N=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
9.649901
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8374233
LogD (pH = 7.4)
4.83508
Log P
4.837501
Molar Refractivity
70.9441
Polarizability
26.507793
Polar Surface Area
49.66
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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