Molecule

ID:57513

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃S
Molecular Mass
129.18348
Exact Mass
129.03606824
Charge
0
InChI
InChI=1S/C4H7N3S/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)
InChIKey
QKCNMYZGZIKYHA-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(n[nH]1)S
Isomeric Smiles
[nH]1nc(nc1CC)S
Calculated Properties
JChem
Acid pKa
7.6982045
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4921621
LogD (pH = 7.4)
0.32492054
Log P
0.4953819
Molar Refractivity
35.7797
Polarizability
12.954
Polar Surface Area
41.57
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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