Molecule

ID:11397

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅S
Molecular Mass
285.3162
Exact Mass
285.06709359
Charge
0
InChI
InChI=1S/C12H15NO5S/c1-18-9-4-6-10(7-5-9)19(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKey
LWZATQDWEXAGQR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.7882276
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6864072
LogD (pH = 7.4)
-2.530261
Log P
0.9646945
Molar Refractivity
67.8434
Polarizability
27.22515
Polar Surface Area
83.91
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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