Molecule

ID:43536

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₂O₅S
Molecular Mass
356.43716
Exact Mass
356.14059288
Charge
0
InChI
InChI=1S/C16H24N2O5S/c1-16(2,3)23-15(21)18-7-5-17(6-8-18)9-10-22-12-4-11-24-13(12)14(19)20/h4,11H,5-10H2,1-3H3,(H,19,20)
InChIKey
XLLFEGPOZBNAHU-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CCOc1ccsc1C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(c(ccs1)OCCN1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.744763
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.030663017
LogD (pH = 7.4)
-0.92429227
Log P
0.06398035
Molar Refractivity
90.4369
Polarizability
35.06891
Polar Surface Area
79.31
Rotatable Bonds
7
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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