Molecule

ID:113311

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃S₃
Molecular Mass
253.36698
Exact Mass
252.98021024
Charge
0
InChI
InChI=1S/C9H7N3S3/c1-13-9-12-5-3-2-4-6(7(5)15-9)14-8(10)11-4/h2-3H,1H3,(H2,10,11)
InChIKey
GEJIJMJSUPHWGD-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2c(s1)c1sc(nc1cc2)N
Isomeric Smiles
c12c3sc(nc3ccc2nc(s1)N)SC
Calculated Properties
JChem
Acid pKa
16.251331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4054065
LogD (pH = 7.4)
3.4212823
Log P
3.421489
Molar Refractivity
64.6053
Polarizability
26.973957
Polar Surface Area
51.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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