Molecule

ID:2266

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₅S
Molecular Mass
331.38794
Exact Mass
331.12019179
Charge
0
InChI
InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)
InChIKey
QGGYVKRXFQLYQD-UHFFFAOYSA-N
Canonic Smiles
NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.068703
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.218496
LogD (pH = 7.4)
-3.229759
Log P
-1.6027771
Molar Refractivity
82.2278
Polarizability
32.498074
Polar Surface Area
133.74
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.51
LOG S
-2.46
Solubility (Water)
1.15e+00 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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