Molecule

ID:36871

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12/h2-5H,6,8H2,1H3,(H,13,14)
InChIKey
CZEXVFFBZBDCNV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)CC#N
Isomeric Smiles
c1cc(ccc1OC)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.446233
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7098811
LogD (pH = 7.4)
0.673415
Log P
0.7103669
Molar Refractivity
55.7618
Polarizability
21.269209
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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