Molecule

ID:128813

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₂N₄O₈S₂
Molecular Mass
554.72088
Exact Mass
554.24440632
Charge
0
InChI
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
InChIKey
DJWYOLJPSHDSAL-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(CO)(C)C)O)O)(C)C
Isomeric Smiles
O=C(NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CCNC(=O)C(O)C(C)(C)CO
Calculated Properties
JChem
Acid pKa
12.383449
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-3.379129
LogD (pH = 7.4)
-3.3791335
Log P
-3.379129
Molar Refractivity
139.8344
Polarizability
54.91873
Polar Surface Area
197.32
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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