Molecule

ID:120173

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₂
Molecular Mass
212.20412
Exact Mass
212.05857751
Charge
0
InChI
InChI=1S/C12H8N2O2/c15-12(16)9-6-8-4-3-7-2-1-5-13-10(7)11(8)14-9/h1-6,14H,(H,15,16)
InChIKey
NKRJTXAQMCUSEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)c1ncccc1cc2
Isomeric Smiles
[nH]1c(cc2c1c1ncccc1cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5105827
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.011774865
LogD (pH = 7.4)
-1.4739028
Log P
0.622819
Molar Refractivity
58.1995
Polarizability
24.51379
Polar Surface Area
65.98
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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