Molecule

ID:133073

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₃N₃O₆S
Molecular Mass
419.53612
Exact Mass
419.20900679
Charge
0
InChI
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
InChIKey
MJWCZWAVSJZQNL-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.8122584
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.140559
LogD (pH = 7.4)
-4.6862764
Log P
-1.4899064
Molar Refractivity
106.0927
Polarizability
42.031105
Polar Surface Area
158.82
Rotatable Bonds
17
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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