Molecule

ID:123735

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄S
Molecular Mass
241.26364
Exact Mass
241.04087884
Charge
0
InChI
InChI=1S/C10H11NO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11H,4-5H2,(H,12,13)
InChIKey
KBRLADOVWCDAEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)S(=O)(=O)NC1CC1
Isomeric Smiles
S(=O)(=O)(NC1CC1)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.7452984
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8289471
LogD (pH = 7.4)
-2.3611448
Log P
0.9261001
Molar Refractivity
57.58
Polarizability
22.820663
Polar Surface Area
83.47
Rotatable Bonds
3
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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