Molecule

ID:35061

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅S
Molecular Mass
312.34154
Exact Mass
312.07799262
Charge
0
InChI
InChI=1S/C13H16N2O5S/c1-9(16)15-7-5-10-8-11(2-3-12(10)15)21(19,20)14-6-4-13(17)18/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKey
AUTZTZHBEWMTCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C
Isomeric Smiles
S(=O)(=O)(c1cc2c(N(C(=O)C)CC2)cc1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.270952
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5507793
LogD (pH = 7.4)
-3.7731242
Log P
-0.34038636
Molar Refractivity
75.1851
Polarizability
29.60624
Polar Surface Area
103.78
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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