Molecule

ID:113460

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂S
Molecular Mass
220.33384
Exact Mass
220.10341952
Charge
0
InChI
InChI=1S/C12H16N2S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKey
VMUBBILWOSMHDZ-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1c(S)nc2c1cccc2)C
Isomeric Smiles
c1(n(c2c(n1)cccc2)CCC(C)C)S
Calculated Properties
JChem
Acid pKa
8.448553
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8474693
LogD (pH = 7.4)
3.8355038
Log P
3.8715553
Molar Refractivity
65.7705
Polarizability
26.89168
Polar Surface Area
17.82
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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