Molecule

ID:117754

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃S
Molecular Mass
185.2898
Exact Mass
185.0986685
Charge
0
InChI
InChI=1S/C8H15N3S/c1-3-11(4-2)5-7-6-12-8(9)10-7/h6H,3-5H2,1-2H3,(H2,9,10)
InChIKey
DKOQMAIYIUCEEJ-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1csc(n1)N)CC
Isomeric Smiles
n1c(scc1CN(CC)CC)N
Calculated Properties
JChem
Acid pKa
16.673782
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82262576
LogD (pH = 7.4)
0.8363132
Log P
1.2238473
Molar Refractivity
52.9578
Polarizability
19.96782
Polar Surface Area
42.15
Rotatable Bonds
4
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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