Molecule

ID:36804

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2,(H,13,14)
InChIKey
OQQDNRCAXZQBCE-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCCc1ccccc1
Isomeric Smiles
c1ccc(CCNC(=O)CC#N)cc1
Calculated Properties
JChem
Acid pKa
8.489203
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1562562
LogD (pH = 7.4)
1.1228472
Log P
1.1566994
Molar Refractivity
54.0536
Polarizability
20.58326
Polar Surface Area
52.89
Rotatable Bonds
4
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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