Molecule

ID:13450

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂S
Molecular Mass
170.27516
Exact Mass
170.08776946
Charge
0
InChI
InChI=1S/C8H14N2S/c1-5-6(8(2,3)4)11-7(9)10-5/h1-4H3,(H2,9,10)
InChIKey
WCDNODZFXIBEJD-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c(s1)C(C)(C)C)C
Isomeric Smiles
n1c(c(sc1N)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
17.687456
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1102076
LogD (pH = 7.4)
2.2932687
Log P
2.2962284
Molar Refractivity
48.4816
Polarizability
18.27959
Polar Surface Area
38.91
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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