Molecule

ID:36904

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-8-6-9(2)12(10(3)7-8)14-11(15)4-5-13/h6-7H,4H2,1-3H3,(H,14,15)
InChIKey
WFTLXUGEGQVHGM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1c(C)cc(cc1C)C
Isomeric Smiles
c1(c(C)cc(C)cc1C)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.05244
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.701276
LogD (pH = 7.4)
2.6918447
Log P
2.7013977
Molar Refractivity
61.368
Polarizability
22.182941
Polar Surface Area
52.89
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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