Molecule

ID:113286

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂S
Molecular Mass
206.30726
Exact Mass
206.08776946
Charge
0
InChI
InChI=1S/C11H14N2S/c1-8(2)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
BIXYBNXEZARYML-UHFFFAOYSA-N
Canonic Smiles
CC(CSc1nc2c([nH]1)cccc2)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCC(C)C
Calculated Properties
JChem
Acid pKa
10.4769
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.689421
LogD (pH = 7.4)
3.7118785
Log P
3.7124963
Molar Refractivity
60.9941
Polarizability
25.132431
Polar Surface Area
28.68
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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