Molecule

ID:115235

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c14-9(15)4-6-5-17-11-12-8-3-1-2-7(8)10(16)13(6)11/h6H,1-5H2,(H,14,15)
InChIKey
AVKVWTXAKRLXLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CSc2n1c(=O)c1c(n2)CCC1
Isomeric Smiles
n12c(nc3c(c1=O)CCC3)SCC2CC(=O)O
Calculated Properties
JChem
Acid pKa
4.050431
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.37264806
LogD (pH = 7.4)
-2.0409515
Log P
1.0884852
Molar Refractivity
63.7521
Polarizability
24.190796
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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