Molecule

ID:37103

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃S
Molecular Mass
185.2898
Exact Mass
185.0986685
Charge
0
InChI
InChI=1S/C8H15N3S/c1-5-9-7-11-10-6(12-7)8(2,3)4/h5H2,1-4H3,(H,9,11)
InChIKey
AGOAOGLGXNTWEE-UHFFFAOYSA-N
Canonic Smiles
CCNc1nnc(s1)C(C)(C)C
Isomeric Smiles
n1c(sc(n1)C(C)(C)C)NCC
Calculated Properties
JChem
Acid pKa
14.540635
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1847146
LogD (pH = 7.4)
2.1847289
Log P
2.184729
Molar Refractivity
53.948
Polarizability
19.357645
Polar Surface Area
37.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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