Molecule

ID:43656

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂OS
Molecular Mass
268.33358
Exact Mass
268.06703401
Charge
0
InChI
InChI=1S/C15H12N2OS/c1-10-6-5-9-12-13(10)14(18)17(15(19)16-12)11-7-3-2-4-8-11/h2-9H,1H3,(H,16,19)
InChIKey
IFCHTXWAPAEDEC-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]c2cccc(c2c(=O)n1c1ccccc1)C
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)c(ccc2)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.136837
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.030922
LogD (pH = 7.4)
3.9627266
Log P
4.031873
Molar Refractivity
81.4825
Polarizability
30.402576
Polar Surface Area
32.34
Rotatable Bonds
1
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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