Molecule

ID:115001

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂
Molecular Mass
226.2307
Exact Mass
226.07422757
Charge
0
InChI
InChI=1S/C13H10N2O2/c1-17-11-4-2-3-9(7-11)12-6-5-10(8-14)13(16)15-12/h2-7H,1H3,(H,15,16)
InChIKey
XTPHTAULHCTSQU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1ccc(c(=O)[nH]1)C#N
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1cc(OC)ccc1)C#N
Calculated Properties
JChem
Acid pKa
7.036922
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.95795536
LogD (pH = 7.4)
0.55093867
Log P
0.9689538
Molar Refractivity
65.2452
Polarizability
23.804363
Polar Surface Area
62.12
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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