Molecule

ID:88034

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey
XXEWHNSDJMBLBK-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1c1ccco1)C(=O)O
Isomeric Smiles
o1c(ccc1)c1cc(nn1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1557717
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2469658
LogD (pH = 7.4)
-2.3809342
Log P
1.0720122
Molar Refractivity
59.2502
Polarizability
19.083448
Polar Surface Area
68.26
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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