Molecule

ID:41737

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c1-2-4-9-8(3-1)10-7(6-13-9)5-11-12-10/h1-5H,6H2,(H,11,12)
InChIKey
HESSNIBRKZKEDT-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)c1n[nH]cc1CO2
Isomeric Smiles
c12c(c[nH]n2)COc2c1cccc2
Calculated Properties
JChem
Acid pKa
13.124558
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9040151
LogD (pH = 7.4)
1.9040601
Log P
1.9040616
Molar Refractivity
49.5274
Polarizability
19.889519
Polar Surface Area
37.91
Rotatable Bonds
0
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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