Molecule

ID:90113

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4/h5-9H,1-4H3
InChIKey
CLWLUJSRNYWKRY-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1n(cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(cccc2C)cc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.578489
LogD (pH = 7.4)
3.578489
Log P
3.578489
Molar Refractivity
66.8852
Polarizability
27.27123
Polar Surface Area
31.23
Rotatable Bonds
2
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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