Molecule

ID:28298

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₄S
Molecular Mass
287.33538
Exact Mass
287.09397704
Charge
0
InChI
InChI=1S/C11H17N3O4S/c1-2-13-8-10(7-12-13)19(17,18)14-5-3-9(4-6-14)11(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKey
GBTQIHRPSAXJKG-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)S(=O)(=O)N1CCC(CC1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1cn(nc1)CC)N1CCC(C(=O)O)CC1
Calculated Properties
Provided by Enamine
CLogP
-0.18
H Donor
1
Polar Surface Area
92.50
Rotatable Bonds
3
JChem
Log P
-0.12
LogD (pH = 7.4)
-3.39
LogD (pH = 5.5)
-1.83
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Polar Surface Area
92.50
Molar Refractivity
80
Polarizability
28.47
Acid pKa
3.78
Lipinski's Rule of Five
true
LOG S
-0.39
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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