Molecule

ID:27413

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₃S
Molecular Mass
311.39984
Exact Mass
311.13036255
Charge
0
InChI
InChI=1S/C14H21N3O3S/c1-10-3-4-13(11(2)9-10)21(19,20)17-7-5-12(6-8-17)14(18)16-15/h3-4,9,12H,5-8,15H2,1-2H3,(H,16,18)
InChIKey
CYKDMJIPVXBQSX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1C)C
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
12.170447
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0206492
LogD (pH = 7.4)
1.0231253
Log P
1.0231638
Molar Refractivity
82.7799
Polarizability
32.119377
Polar Surface Area
92.5
Rotatable Bonds
2
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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