Molecule

ID:53099

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂
Molecular Mass
214.22
Exact Mass
214.07422757
Charge
0
InChI
InChI=1S/C12H10N2O2/c13-6-8-2-1-3-10-9(4-5-11(15)16)7-14-12(8)10/h1-3,7,14H,4-5H2,(H,15,16)
InChIKey
CFMSWGCGTBAMCW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c[nH]c2c1cccc2C#N
Isomeric Smiles
c1ccc2c(c1C#N)[nH]cc2CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.029736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5294667
LogD (pH = 7.4)
-1.1313454
Log P
2.010421
Molar Refractivity
58.7747
Polarizability
23.39658
Polar Surface Area
76.88
Rotatable Bonds
3
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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