Molecule

ID:17034

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₅S
Molecular Mass
233.20188
Exact Mass
233.01064134
Charge
0
InChI
InChI=1S/C6H7N3O5S/c1-3-5(9(12)13)6(8-7-3)15(14)2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)
InChIKey
IZZBZKPDICQHEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS(=O)c1[nH]nc(c1[N+](=O)[O-])C
Isomeric Smiles
c1(c(c(n[nH]1)C)[N+](=O)[O-])S(=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.4914904
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.7995262
LogD (pH = 7.4)
-4.558538
Log P
-1.0409964
Molar Refractivity
51.2777
Polarizability
18.955132
Polar Surface Area
128.87
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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