Molecule

ID:122347

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₄S
Molecular Mass
301.36196
Exact Mass
301.1096271
Charge
0
InChI
InChI=1S/C12H19N3O4S/c1-3-15-9(2)11(7-13-15)20(18,19)14-6-4-5-10(8-14)12(16)17/h7,10H,3-6,8H2,1-2H3,(H,16,17)
InChIKey
CAWIBQKNCMGPNV-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C)S(=O)(=O)N1CCCC(C1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.4463072
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8051836
LogD (pH = 7.4)
-3.1513772
Log P
0.23987615
Molar Refractivity
85.0389
Polarizability
28.763687
Polar Surface Area
92.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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