Molecule

ID:116462

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-3-16-12(15)13(2)8-10-6-4-5-7-11(10)14-9-13/h4-7,14H,3,8-9H2,1-2H3
InChIKey
CBGPRWHIGZYREM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(C)CNc2c(C1)cccc2
Isomeric Smiles
C1(C(=O)OCC)(Cc2c(NC1)cccc2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3522036
LogD (pH = 7.4)
2.3676488
Log P
2.3678493
Molar Refractivity
64.267
Polarizability
24.391464
Polar Surface Area
38.33
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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