Molecule

ID:51529

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-11(2,3)15-10(14)9-5-4-8(6-12)7-13-9/h4-5,7H,1-3H3
InChIKey
JASFKCWCINNIKP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(c1ncc(C#N)cc1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8549565
LogD (pH = 7.4)
1.8549565
Log P
1.8549565
Molar Refractivity
55.0816
Polarizability
21.226011
Polar Surface Area
62.98
Rotatable Bonds
3
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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