Molecule

ID:27728

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃S
Molecular Mass
185.2898
Exact Mass
185.0986685
Charge
0
InChI
InChI=1S/C8H15N3S/c1-5(2)7-9-10-8(12)11(7)6(3)4/h5-6H,1-4H3,(H,10,12)
InChIKey
FJQNXXMGQSTKBB-UHFFFAOYSA-N
Canonic Smiles
CC(n1c(S)nnc1C(C)C)C
Isomeric Smiles
n1(c(nnc1S)C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
8.077828
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0340042
LogD (pH = 7.4)
1.9560512
Log P
2.0354273
Molar Refractivity
54.4183
Polarizability
20.219791
Polar Surface Area
30.71
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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