Molecule

ID:91321

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-3-10-6-9(7-12)4-5-11(10)13-8(2)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKey
SQBQTZGZKSMASP-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(C#N)ccc1NC(=O)C
Isomeric Smiles
N#Cc1cc(c(cc1)NC(=O)C)CC
Calculated Properties
JChem
Acid pKa
14.128548
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0250425
LogD (pH = 7.4)
2.0250423
Log P
2.0250425
Molar Refractivity
56.2848
Polarizability
20.640373
Polar Surface Area
52.89
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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