Molecule

ID:33588

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
CEBJCUYZEOLQSC-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)c1cccc(c1)C(=O)O
Isomeric Smiles
n1c(noc1C)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9008248
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.32351166
LogD (pH = 7.4)
-1.312674
Log P
1.9290822
Molar Refractivity
63.7821
Polarizability
19.848679
Polar Surface Area
76.22
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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