Molecule

ID:118738

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂S
Molecular Mass
206.30726
Exact Mass
206.08776946
Charge
0
InChI
InChI=1S/C11H14N2S/c1-9-2-4-10(5-3-9)8-14-11-12-6-7-13-11/h2-5H,6-8H2,1H3,(H,12,13)
InChIKey
HCWDGESMKTYOLK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CSC1=NCCN1
Isomeric Smiles
C1(=NCCN1)SCc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.54721165
LogD (pH = 7.4)
1.6969897
Log P
2.8773375
Molar Refractivity
61.9697
Polarizability
23.685312
Polar Surface Area
24.39
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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