Molecule

ID:5895

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₅S
Molecular Mass
316.3733
Exact Mass
316.10929275
Charge
0
InChI
InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
InChIKey
JIRXORZYIXSWOB-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C
Isomeric Smiles
c1cc(ccc1S(=O)(=O)N(CC(C)C)CC(=O)NO)OC
Calculated Properties
JChem
Acid pKa
8.742831
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7808726
LogD (pH = 7.4)
0.7619256
Log P
0.7811196
Molar Refractivity
77.8881
Polarizability
31.091103
Polar Surface Area
95.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-2.74
Solubility (Water)
5.69e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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