Molecule

ID:117471

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃S₂
Molecular Mass
175.27506
Exact Mass
175.0237893
Charge
0
InChI
InChI=1S/C5H9N3S2/c1-3(2)9-5-7-4(6)10-8-5/h3H,1-2H3,(H2,6,7,8)
InChIKey
NRXHWKYNXOSKBG-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1nsc(n1)N)C
Isomeric Smiles
n1c(nsc1N)SC(C)C
Calculated Properties
JChem
Acid pKa
14.137544
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0611877
LogD (pH = 7.4)
2.0611987
Log P
2.061199
Molar Refractivity
47.2241
Polarizability
17.027462
Polar Surface Area
51.8
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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