Molecule

ID:27909

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃S
Molecular Mass
225.35366
Exact Mass
225.12996862
Charge
0
InChI
InChI=1S/C11H19N3S/c1-14-10(12-13-11(14)15)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,13,15)
InChIKey
ZMFPKCOJBOPVAJ-UHFFFAOYSA-N
Canonic Smiles
Cn1c(CCC2CCCCC2)nnc1S
Isomeric Smiles
n1(c(nnc1CCC1CCCCC1)S)C
Calculated Properties
JChem
Acid pKa
8.143305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7638202
LogD (pH = 7.4)
2.6960201
Log P
2.7651944
Molar Refractivity
66.4278
Polarizability
25.014606
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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