Molecule

ID:31873

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₃
Molecular Mass
169.13808
Exact Mass
169.0487411
Charge
0
InChI
InChI=1S/C6H7N3O3/c7-6-8-2-3(1-4(10)11)5(12)9-6/h2H,1H2,(H,10,11)(H3,7,8,9,12)
InChIKey
NVRQNLJDHWJQLO-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(=O)[nH]1)CC(=O)O
Isomeric Smiles
[nH]1c(=O)c(cnc1N)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.472637
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.0856671
LogD (pH = 7.4)
-4.56678
Log P
-2.3457668
Molar Refractivity
38.772
Polarizability
14.590138
Polar Surface Area
104.78
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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