Molecule

ID:114098

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂S
Molecular Mass
246.285
Exact Mass
246.04629857
Charge
0
InChI
InChI=1S/C12H10N2O2S/c15-12(16)7-17-11-6-10(13-8-14-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
InChIKey
XBWZIQUVDKYKJX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncnc(c1)c1ccccc1
Isomeric Smiles
c1c(ncnc1SCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.6863081
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6432484
LogD (pH = 7.4)
-0.84551775
Log P
2.3494256
Molar Refractivity
66.7911
Polarizability
26.741636
Polar Surface Area
63.08
Rotatable Bonds
4
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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