Molecule

ID:31282

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(6-12-13)19(17,18)14-5-3-4-9(7-14)11(15)16/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKey
GOOBIKOWUWDCJO-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)S(=O)(=O)N1CCCC(C1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1cn(nc1)CC)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.3267596
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1177347
LogD (pH = 7.4)
-3.380123
Log P
0.040314835
Molar Refractivity
79.8892
Polarizability
27.015852
Polar Surface Area
92.5
Rotatable Bonds
3
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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