Molecule

ID:65320

General Information
Structure
Molecular Formula
C₁₂H₂₁NO₃
Molecular Mass
227.30004
Exact Mass
227.15214354
Charge
0
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12/h8-9,14H,4-7H2,1-3H3,(H,13,15)
InChIKey
XBBQALZXPLXYDL-UHFFFAOYSA-N
Canonic Smiles
OC1CC2(C1)CC(C2)NC(=O)OC(C)(C)C
Isomeric Smiles
C12(CC(C1)O)CC(C2)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
15.114073
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.95796216
LogD (pH = 7.4)
0.95796216
Log P
0.95796216
Molar Refractivity
60.096
Polarizability
23.921995
Polar Surface Area
58.56
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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