Molecule

ID:86344

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c1-8-9(10(14)5-6-13)7-11(15-8)12(2,3)4/h7H,5H2,1-4H3
InChIKey
VUIYXXHOSBPMTG-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cc(oc1C)C(C)(C)C
Isomeric Smiles
o1c(c(cc1C(C)(C)C)C(=O)CC#N)C
Calculated Properties
JChem
Acid pKa
12.36103
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.285935
LogD (pH = 7.4)
2.2859302
Log P
2.285935
Molar Refractivity
57.9907
Polarizability
21.679161
Polar Surface Area
54.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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