Molecule

ID:36625

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₄S₃
Molecular Mass
345.41774
Exact Mass
344.99116885
Charge
0
InChI
InChI=1S/C11H11N3O4S3/c12-21(17,18)7-3-1-6(2-4-7)13-9(15)5-8-10(16)14-11(19)20-8/h1-4,8H,5H2,(H,13,15)(H2,12,17,18)(H,14,16,19)
InChIKey
QFJKLOZKXPHYLE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)S(=O)(=O)N)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(S(=O)(=O)N)cc1)S
Calculated Properties
JChem
Acid pKa
5.820742
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.41558608
LogD (pH = 7.4)
-0.45013317
Log P
0.5705359
Molar Refractivity
82.9528
Polarizability
32.39509
Polar Surface Area
118.69
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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