Molecule

ID:36828

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-2-15-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey
XMENNTQSJXXKKU-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NC(=O)CC#N
Isomeric Smiles
c1(c(cccc1)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.035521
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3601438
LogD (pH = 7.4)
1.3503426
Log P
1.3602701
Molar Refractivity
57.4562
Polarizability
21.26204
Polar Surface Area
62.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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