Molecule

ID:73455

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c1-6-5-11-8-4-2-3-7(10(13)14)9(8)12-6/h2-5H,1H3,(H,13,14)
InChIKey
KLUVEPWBUKWVHI-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(n1)c(ccc2)C(=O)O
Isomeric Smiles
n1c(cnc2cccc(c12)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0107303
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5322442
LogD (pH = 7.4)
-2.404075
Log P
1.0880314
Molar Refractivity
49.2981
Polarizability
20.146969
Polar Surface Area
63.08
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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