Molecule

ID:36909

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-8-3-4-10(15-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKey
BTXZTLPWQIENNR-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1cc(C)ccc1OC
Isomeric Smiles
c1(c(ccc(C)c1)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
11.990459
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5168835
LogD (pH = 7.4)
1.516873
Log P
1.5168836
Molar Refractivity
57.7488
Polarizability
21.1864
Polar Surface Area
62.12
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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