Molecule

ID:44283

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂OS
Molecular Mass
268.33358
Exact Mass
268.06703401
Charge
0
InChI
InChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
InChIKey
PSPZHJCIFHRWNP-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
5.4018025
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9083831
LogD (pH = 7.4)
3.00781
Log P
4.2349663
Molar Refractivity
81.2763
Polarizability
30.290121
Polar Surface Area
32.34
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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