Molecule

ID:54780

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h13H,3-7H2,1-2H3
InChIKey
VBUIMFUYPUPWSD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C)CCCC2
Isomeric Smiles
c1([nH]c2c(c1C)CCCC2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.698938
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0631852
LogD (pH = 7.4)
3.0631852
Log P
3.0631852
Molar Refractivity
60.0231
Polarizability
22.549255
Polar Surface Area
42.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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