Molecule

ID:114516

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c14-10-4-3-8(9-2-1-7-17-9)12-13(10)6-5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
UEFBQKICCYHHFJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(ccc1=O)c1cccs1
Isomeric Smiles
n1n(c(=O)ccc1c1sccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4007926
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.08058427
LogD (pH = 7.4)
-1.6759552
Log P
1.211436
Molar Refractivity
63.274
Polarizability
23.455832
Polar Surface Area
69.97
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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