Molecule

ID:35073

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅S
Molecular Mass
283.30032
Exact Mass
283.05144352
Charge
0
InChI
InChI=1S/C12H13NO5S/c14-11-4-1-8-7-9(2-3-10(8)13-11)19(17,18)6-5-12(15)16/h2-3,7H,1,4-6H2,(H,13,14)(H,15,16)
InChIKey
YNGHEZQRAWDMNC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
Isomeric Smiles
S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4309385
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8338479
LogD (pH = 7.4)
-3.1707735
Log P
0.22411266
Molar Refractivity
68.8905
Polarizability
26.622658
Polar Surface Area
100.54
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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