Molecule

ID:33641

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c10-6(11)1-2-8-4-5(3-7-8)9(12)13/h3-4H,1-2H2,(H,10,11)
InChIKey
DRVNKZUIVXMXHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ncc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cn(nc1)CCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.8846018
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.511438
LogD (pH = 7.4)
-3.4308112
Log P
0.056086108
Molar Refractivity
53.0701
Polarizability
15.327157
Polar Surface Area
100.94
Rotatable Bonds
4
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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