Molecule

ID:27412

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(9-11(10)2)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
WQOYKHIEROWZIN-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C)C
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
11.990655
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0206491
LogD (pH = 7.4)
1.0231218
Log P
1.0231638
Molar Refractivity
82.7799
Polarizability
32.117813
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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