Molecule

ID:17812

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₄S
Molecular Mass
287.33538
Exact Mass
287.09397704
Charge
0
InChI
InChI=1S/C11H17N3O4S/c1-8-10(7-12-13(8)2)19(17,18)14-5-3-9(4-6-14)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
InChIKey
SSOVUWGWBSVUAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1cnn(c1C)C
Isomeric Smiles
c1(S(=O)(=O)N2CCC(CC2)C(=O)O)c(n(nc1)C)C
Calculated Properties
Provided by Enamine
CLogP
-0.44
H Donor
1
Polar Surface Area
92.50
Rotatable Bonds
2
JChem
Log P
-0.27
LogD (pH = 7.4)
-3.48
LogD (pH = 5.5)
-1.86
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
92.50
Molar Refractivity
80
Polarizability
28.79
Acid pKa
3.92
Lipinski's Rule of Five
true
LOG S
-0.22
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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