Molecule

ID:78871

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₃
Molecular Mass
251.32144
Exact Mass
251.15214354
Charge
0
InChI
InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3
InChIKey
GVKJWGRAPDVEMC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)[O-]
Calculated Properties
JChem
Acid pKa
7.3567805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6938314
LogD (pH = 7.4)
4.3807063
Log P
4.699777
Molar Refractivity
72.6954
Polarizability
27.367544
Polar Surface Area
66.05
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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