Molecule

ID:42520

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O
Molecular Mass
210.2313
Exact Mass
210.07931295
Charge
0
InChI
InChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)11-6-7-15-13(16)12(11)8-14/h2-7H,1H3,(H,15,16)
InChIKey
ASYPSGGYUVSPSG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]ccc1c1ccc(cc1)C
Isomeric Smiles
c1(c(c2ccc(cc2)C)cc[nH]c1=O)C#N
Calculated Properties
JChem
Acid pKa
7.485676
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8540865
LogD (pH = 7.4)
1.6366065
Log P
1.8580405
Molar Refractivity
62.5171
Polarizability
23.04742
Polar Surface Area
52.89
Rotatable Bonds
1
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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