Molecule

ID:63422

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-5-3-6-7(9(12)13)2-4-10-8(6)11/h2-5H,1H3,(H,12,13)
InChIKey
FDPGPKFADPMZLJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc2c1ccn2C
Isomeric Smiles
Cn1c2c(c(C(=O)O)ccn2)cc1
Calculated Properties
JChem
Acid pKa
3.5843623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8287686
LogD (pH = 7.4)
-2.252728
Log P
0.9687858
Molar Refractivity
47.0931
Polarizability
18.079248
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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