Molecule

ID:113202

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃OS₃
Molecular Mass
243.3291
Exact Mass
242.9594748
Charge
0
InChI
InChI=1S/C7H5N3OS3/c11-5(4-2-1-3-13-4)8-6-9-10-7(12)14-6/h1-3H,(H,10,12)(H,8,9,11)
InChIKey
PSIUJUHUCFDTNW-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)NC(=O)c1cccs1
Isomeric Smiles
c1(sc(nn1)S)NC(=O)c1sccc1
Calculated Properties
JChem
Acid pKa
6.2098246
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.139372
LogD (pH = 7.4)
0.8176827
Log P
2.2147653
Molar Refractivity
60.769
Polarizability
21.76299
Polar Surface Area
54.88
Rotatable Bonds
2
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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