Molecule

ID:27410

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅N₃O₃S
Molecular Mass
339.453
Exact Mass
339.16166268
Charge
0
InChI
InChI=1S/C16H25N3O3S/c1-10-9-11(2)13(4)15(12(10)3)23(21,22)19-7-5-14(6-8-19)16(20)18-17/h9,14H,5-8,17H2,1-4H3,(H,18,20)
InChIKey
HTEHWCRLGCXUJC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)c(C)cc(c1C)C
Isomeric Smiles
S(=O)(=O)(c1c(c(cc(c1C)C)C)C)N1CCC(C(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
12.141293
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.047492
LogD (pH = 7.4)
2.0499678
Log P
2.0500066
Molar Refractivity
92.8623
Polarizability
35.639557
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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