Molecule

ID:80685

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey
LFIDZIWWYNTQOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1cncc1
Isomeric Smiles
n1(c2ccc(cc2)C(=O)O)cncc1
Calculated Properties
JChem
Acid pKa
4.661477
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.60140353
LogD (pH = 7.4)
-0.38393325
Log P
0.4947053
Molar Refractivity
61.2626
Polarizability
19.738789
Polar Surface Area
55.12
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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