Molecule

ID:35051

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₄S₂
Molecular Mass
287.31546
Exact Mass
287.00344778
Charge
0
InChI
InChI=1S/C9H9N3O4S2/c1-12(5-8(13)14)18(15,16)7-4-2-3-6-9(7)11-17-10-6/h2-4H,5H2,1H3,(H,13,14)
InChIKey
QAYIFCHMRDAHGP-UHFFFAOYSA-N
Canonic Smiles
CN(S(=O)(=O)c1cccc2c1nsn2)CC(=O)O
Isomeric Smiles
S(=O)(=O)(c1c2nsnc2ccc1)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9718304
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.8399487
LogD (pH = 7.4)
-2.8296018
Log P
0.64824104
Molar Refractivity
64.5763
Polarizability
26.278002
Polar Surface Area
100.46
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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