Molecule

ID:101495

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c1-10-3-5-11(6-4-10)8-9-2-7-12-8/h2,7H,3-6H2,1H3
InChIKey
OSPDKPFPBGJRTD-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nccs1
Isomeric Smiles
c1(N2CCN(CC2)C)nccs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.31688535
LogD (pH = 7.4)
1.100968
Log P
1.2714521
Molar Refractivity
51.2184
Polarizability
19.248558
Polar Surface Area
19.37
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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