Molecule

ID:118710

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅S
Molecular Mass
312.34154
Exact Mass
312.07799262
Charge
0
InChI
InChI=1S/C13H16N2O5S/c1-10(16)14-6-8-15(9-7-14)21(19,20)12-4-2-11(3-5-12)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKey
JMLNAYZIFSGIBV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CCN(C(=O)C)CC1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5339725
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.200791
LogD (pH = 7.4)
-3.6067417
Log P
-0.24177445
Molar Refractivity
75.5868
Polarizability
29.594698
Polar Surface Area
94.99
Rotatable Bonds
2
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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