Molecule

ID:43241

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-7-9-6-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
InChIKey
LFKJFIOTRHYONM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c(n1)c1ccccc1
Isomeric Smiles
n1c([nH]cc1C=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.198374
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4473168
LogD (pH = 7.4)
1.5051507
Log P
1.5120496
Molar Refractivity
60.5759
Polarizability
19.31351
Polar Surface Area
45.75
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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