Molecule
ID:82169
General Information
Molecular Formula
C₄H₇N₃S
Molecular Mass
129.18348
Exact Mass
129.03606824
Charge
0
InChI
InChI=1S/C4H7N3S/c1-2-8-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)
InChIKey
UHIOXHCBRKQOTQ-UHFFFAOYSA-N
Canonic Smiles
CCSc1nnc[nH]1
Isomeric Smiles
[nH]1c(nnc1)SCC
Calculated Properties
JChem
Acid pKa
8.903366
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.45947915
LogD (pH = 7.4)
0.4477797
Log P
0.45982125
Molar Refractivity
36.259
Polarizability
13.033488
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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