Molecule
ID:45222
General Information
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
InChIKey
KAJLCBKTWRUQOI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2C
Isomeric Smiles
n1c2c(n(c1)C)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.3256721
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14487901
LogD (pH = 7.4)
-1.4461089
Log P
-0.008546158
Molar Refractivity
47.1214
Polarizability
18.73066
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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