Molecule

ID:12342

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₅S
Molecular Mass
297.3269
Exact Mass
297.06709359
Charge
0
InChI
InChI=1S/C13H15NO5S/c1-20(18,19)10-2-3-11-9(8-10)6-7-14(11)12(15)4-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
XRHVWOVQSCNJFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)C
Isomeric Smiles
C(=O)(N1CCc2cc(ccc12)S(=O)(=O)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4602573
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2497663
LogD (pH = 7.4)
-3.606796
Log P
-0.21991795
Molar Refractivity
72.2434
Polarizability
28.444838
Polar Surface Area
91.75
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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