Molecule

ID:113994

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c10-8-7-5(2-1-3-11-7)4-6(12-8)9(13)14/h1-4H,(H2,10,12)(H,13,14)
InChIKey
WODLSHYFXCFJIP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cc2c1nccc2)C(=O)O
Isomeric Smiles
n1c(c2c(cc1C(=O)O)cccn2)N
Calculated Properties
JChem
Acid pKa
2.4297335
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8134587
LogD (pH = 7.4)
-2.1695538
Log P
-0.6309204
Molar Refractivity
49.7205
Polarizability
19.522484
Polar Surface Area
89.1
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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