Molecule

ID:116697

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂S
Molecular Mass
266.36076
Exact Mass
266.08776946
Charge
0
InChI
InChI=1S/C16H14N2S/c1-12-7-9-13(10-8-12)15-11-17-16(19)18(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,19)
InChIKey
GVSVUBISEJFHJQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cnc(n1c1ccccc1)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.41613
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.104406
LogD (pH = 7.4)
4.1327863
Log P
4.1725
Molar Refractivity
91.5444
Polarizability
33.33199
Polar Surface Area
17.82
Rotatable Bonds
2
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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