Molecule

ID:27801

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c1-5(2)11-7(6-3-4-6)9-10-8(11)12/h5-6H,3-4H2,1-2H3,(H,10,12)
InChIKey
OGJCKPKUGAEGKI-UHFFFAOYSA-N
Canonic Smiles
CC(n1c(S)nnc1C1CC1)C
Isomeric Smiles
n1(c(nnc1S)C1CC1)C(C)C
Calculated Properties
JChem
Acid pKa
7.937201
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5698893
LogD (pH = 7.4)
1.4657177
Log P
1.5717013
Molar Refractivity
52.6161
Polarizability
19.495829
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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