Molecule

ID:12482

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₄S₂
Molecular Mass
273.28888
Exact Mass
272.98779772
Charge
0
InChI
InChI=1S/C8H7N3O4S2/c12-7(13)4-9-17(14,15)6-3-1-2-5-8(6)11-16-10-5/h1-3,9H,4H2,(H,12,13)
InChIKey
PCCKBSAJRWIUCS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1cccc2c1nsn2
Isomeric Smiles
c12c(nsn1)c(ccc2)S(=O)(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.839197
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.182197
LogD (pH = 7.4)
-3.0752673
Log P
0.42456502
Molar Refractivity
59.6796
Polarizability
24.460564
Polar Surface Area
109.25
Rotatable Bonds
3
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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