Molecule

ID:18307

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-2-3-11-5-7(9(12)13)10-8(11)4-6/h2-5H,1H3,(H,12,13)
InChIKey
GWOWWQVYWZHBRI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn2c(c1)nc(c2)C(=O)O
Isomeric Smiles
c1(nc2n(c1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0122817
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7296408
LogD (pH = 7.4)
-2.0227747
Log P
-0.28436604
Molar Refractivity
47.8618
Polarizability
17.418037
Polar Surface Area
54.6
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
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References
Bioactivity
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