Molecule

ID:54189

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O
Molecular Mass
196.20472
Exact Mass
196.06366289
Charge
0
InChI
InChI=1S/C12H8N2O/c13-8-11-10(6-7-14-12(11)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)
InChIKey
UIDTXRAXSRKTKL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nccc1c1ccccc1
Isomeric Smiles
c1(ccnc(c1C#N)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.845201
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5497675
LogD (pH = 7.4)
2.5482543
Log P
2.549787
Molar Refractivity
57.0533
Polarizability
22.85367
Polar Surface Area
56.91
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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