Molecule

ID:52928

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)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3
InChIKey
HALKLPHYNWBHPB-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)C(=O)OC(C)(C)C
Isomeric Smiles
c1ccc(cc1CN)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.79987717
LogD (pH = 7.4)
0.33150208
Log P
2.1564507
Molar Refractivity
60.3623
Polarizability
23.635632
Polar Surface Area
52.32
Rotatable Bonds
4
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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