Molecule

ID:115236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c15-10(16)5-7-6-18-12-13-9-4-2-1-3-8(9)11(17)14(7)12/h7H,1-6H2,(H,15,16)
InChIKey
WKBCPRLIIIVMBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CSc2n1c(=O)c1c(n2)CCCC1
Isomeric Smiles
n12c(nc3c(c1=O)CCCC3)SCC2CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1328273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.15059684
LogD (pH = 7.4)
-1.5449662
Log P
1.5330539
Molar Refractivity
68.3531
Polarizability
26.017122
Polar Surface Area
69.97
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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