Molecule

ID:10912

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₅S
Molecular Mass
272.27768
Exact Mass
272.04669249
Charge
0
InChI
InChI=1S/C10H12N2O5S/c13-9(11-7-10(14)15)6-12-18(16,17)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,11,13)(H,14,15)
InChIKey
KEEQUKPFIGVVFR-UHFFFAOYSA-N
Canonic Smiles
O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)O
Isomeric Smiles
S(=O)(=O)(NCC(=O)NCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.8604987
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.4122214
LogD (pH = 7.4)
-4.31401
Log P
-0.82434726
Molar Refractivity
62.0007
Polarizability
24.867167
Polar Surface Area
112.57
Rotatable Bonds
5
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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