Molecule

ID:58949

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃S₂
Molecular Mass
195.2647
Exact Mass
194.99248918
Charge
0
InChI
InChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
InChIKey
BSPHQWQMWIUIPM-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)c1ccncc1
Isomeric Smiles
n1nc(sc1c1ccncc1)S
Calculated Properties
JChem
Acid pKa
6.8589835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3136936
LogD (pH = 7.4)
0.7351236
Log P
1.3328469
Molar Refractivity
61.817
Polarizability
19.709265
Polar Surface Area
38.67
Rotatable Bonds
1
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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