Molecule

ID:63153

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-5-7-3-2-6(9(12)13)4-8(7)10-11/h2-5H,1H3,(H,12,13)
InChIKey
NVLCMLWKXVOTAJ-UHFFFAOYSA-N
Canonic Smiles
Cn1cc2c(n1)cc(cc2)C(=O)O
Isomeric Smiles
c1cc2cn(nc2cc1C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8054154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2632122
LogD (pH = 7.4)
-1.8259947
Log P
1.4340159
Molar Refractivity
58.2958
Polarizability
18.733198
Polar Surface Area
55.12
Rotatable Bonds
1
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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