Molecule

ID:24970

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c13-9(14)8-7(10-11-12(8)15)6-4-2-1-3-5-6/h1-5,15H,(H,13,14)
InChIKey
YSHIOPVTMVFPES-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n(O)nnc1c1ccccc1
Isomeric Smiles
c1(c(nnn1O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.170148
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4732968
LogD (pH = 7.4)
-2.8322694
Log P
0.83490866
Molar Refractivity
62.0842
Polarizability
20.199615
Polar Surface Area
88.24
Rotatable Bonds
2
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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