Molecule

ID:116706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-3-14-11(8-13-12(14)15)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,13,15)
InChIKey
NNZAHVRRMFWZCA-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)ncc1c1ccc(cc1)C
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)CC
Calculated Properties
JChem
Acid pKa
8.418307
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1723588
LogD (pH = 7.4)
3.2533498
Log P
3.2933648
Molar Refractivity
66.1961
Polarizability
26.573368
Polar Surface Area
17.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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