Molecule

ID:16238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O
Molecular Mass
198.2206
Exact Mass
198.07931295
Charge
0
InChI
InChI=1S/C12H10N2O/c1-14-8-10(12(15)6-7-13)9-4-2-3-5-11(9)14/h2-5,8H,6H2,1H3
InChIKey
XMHFECXPWICLHO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cn(c2c1cccc2)C
Isomeric Smiles
n1(cc(c2ccccc12)C(=O)CC#N)C
Calculated Properties
JChem
Acid pKa
12.685415
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8035086
LogD (pH = 7.4)
1.8035065
Log P
1.8035088
Molar Refractivity
57.7674
Polarizability
22.730621
Polar Surface Area
45.79
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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