Molecule

ID:27727

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃S
Molecular Mass
185.2898
Exact Mass
185.0986685
Charge
0
InChI
InChI=1S/C8H15N3S/c1-4-5-11-7(6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKey
AYYGMEIWTNMKBY-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1C(C)C
Isomeric Smiles
n1(c(nnc1S)C(C)C)CCC
Calculated Properties
JChem
Acid pKa
8.081665
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.139947
LogD (pH = 7.4)
2.062632
Log P
2.1413746
Molar Refractivity
54.5235
Polarizability
20.219898
Polar Surface Area
30.71
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
No Data Available
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Molecule Details
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References
Bioactivity
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