Molecule

ID:130939

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₇N₃O₆S
Molecular Mass
447.58928
Exact Mass
447.24030692
Charge
0
InChI
InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)
InChIKey
XAAOGZMKEJNHLW-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
CCCCCCCCCCSCC(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)
-2.2514217
LogD (pH = 7.4)
-3.797139
Log P
-0.60076916
Molar Refractivity
115.2947
Polarizability
45.68895
Polar Surface Area
158.82
Rotatable Bonds
19
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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