Molecule

ID:36941

General Information
Structure
Molecular Formula
C₇H₉N₃O₄S
Molecular Mass
231.22906
Exact Mass
231.03137678
Charge
0
InChI
InChI=1S/C7H9N3O4S/c1-4-6(10(12)13)7(9-8-4)15-3-5(11)14-2/h3H2,1-2H3,(H,8,9)
InChIKey
JSUQLACDAOHKPV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1n[nH]c(c1[N+](=O)[O-])C
Isomeric Smiles
n1c(c(c([nH]1)C)[N+](=O)[O-])SCC(=O)OC
Calculated Properties
JChem
Acid pKa
9.237901
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9521132
LogD (pH = 7.4)
0.9460851
Log P
0.95219344
Molar Refractivity
56.2935
Polarizability
20.347204
Polar Surface Area
100.8
Rotatable Bonds
5
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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