Molecule

ID:129437

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃N₃O₃S
Molecular Mass
313.41572
Exact Mass
313.14601261
Charge
0
InChI
InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)
InChIKey
KHYPYQZQJSBPIX-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
Isomeric Smiles
O=S(=O)(Nc1ccc(cc1)C(=O)NCCN(CC)CC)C
Calculated Properties
JChem
Acid pKa
8.68619
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0568163
LogD (pH = 7.4)
-1.4820797
Log P
-0.4289804
Molar Refractivity
84.2326
Polarizability
32.90129
Polar Surface Area
78.51
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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