Molecule

ID:41727

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-12(2,3)11(14)13-9-6-5-7-10(8-9)15-4/h5-8H,1-4H3,(H,13,14)
InChIKey
DAFHCFQPQMYDFI-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)C(C)(C)C
Isomeric Smiles
C(=O)(Nc1cc(OC)ccc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.51963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8528214
LogD (pH = 7.4)
2.852821
Log P
2.8528214
Molar Refractivity
61.0866
Polarizability
23.247396
Polar Surface Area
38.33
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
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Molecule Details
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References
Bioactivity
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