Molecule

ID:27936

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃S
Molecular Mass
225.35366
Exact Mass
225.12996862
Charge
0
InChI
InChI=1S/C11H19N3S/c1-2-14-10(12-13-11(14)15)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,13,15)
InChIKey
KLYYEPJPHGPTAT-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CC2CCCCC2)nnc1S
Isomeric Smiles
n1(c(nnc1S)CC1CCCCC1)CC
Calculated Properties
JChem
Acid pKa
8.137918
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6760864
LogD (pH = 7.4)
2.6074681
Log P
2.6774337
Molar Refractivity
66.5754
Polarizability
25.014442
Polar Surface Area
30.71
Rotatable Bonds
3
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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