Molecule
ID:121308
General Information
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c14-9(15)5-4-7-10(16)13-6-2-1-3-8(13)12-11-7/h1-3,6H,4-5H2,(H,14,15)
InChIKey
QPFJKTFPFHCEHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc2n(c1=O)cccc2
Isomeric Smiles
n12c(=O)c(nnc1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0570498
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4986439
LogD (pH = 7.4)
-3.169291
Log P
-0.043852057
Molar Refractivity
56.3647
Polarizability
20.48768
Polar Surface Area
82.33
Rotatable Bonds
3
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
No Data Available
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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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