Molecule

ID:53172

General Information
Structure
Molecular Formula
C₉H₆N₂O₂
Molecular Mass
174.15614
Exact Mass
174.04292744
Charge
0
InChI
InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
InChIKey
UPUZGXILYFKSGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(n1)cccc2
Isomeric Smiles
c1ccc2c(c1)ncc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5419126
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.62359005
LogD (pH = 7.4)
-2.0247123
Log P
1.3425117
Molar Refractivity
44.3346
Polarizability
18.388985
Polar Surface Area
63.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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