Molecule

ID:11064

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₃
Molecular Mass
232.19552
Exact Mass
232.05964014
Charge
0
InChI
InChI=1S/C10H8N4O3/c15-9(14-6-3-1-2-4-11-6)7-8(10(16)17)13-5-12-7/h1-5H,(H,12,13)(H,16,17)(H,11,14,15)
InChIKey
CXVUEKICGYNMBG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nc[nH]c1C(=O)O)Nc1ccccn1
Isomeric Smiles
c1([nH]cnc1C(=O)Nc1ccccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4703963
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8336492
LogD (pH = 7.4)
-2.8907626
Log P
-0.07174601
Molar Refractivity
59.4646
Polarizability
21.329674
Polar Surface Area
107.97
Rotatable Bonds
3
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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