Molecule

ID:16237

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O
Molecular Mass
198.2206
Exact Mass
198.07931295
Charge
0
InChI
InChI=1S/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3
InChIKey
WUECABRAWUKURJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c(C)[nH]c2c1cccc2
Isomeric Smiles
c1cccc2c1c(c([nH]2)C)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.516385
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7789763
LogD (pH = 7.4)
1.7474152
Log P
1.7793939
Molar Refractivity
58.0204
Polarizability
22.732489
Polar Surface Area
56.65
Rotatable Bonds
2
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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