Molecule

ID:105409

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₅N₅O₁₁S
Molecular Mass
575.6739
Exact Mass
575.28362829
Charge
0
InChI
InChI=1S/C21H43N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;(H2,1,2,3,4)
InChIKey
NWQISSNHRDDWRM-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)C
Isomeric Smiles
CNC(C)C1CCC(N)C(O1)OC1C(N)CC(N)C(OC2OCC(C)(O)C(NC)C2O)C1O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
12.549178
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-17.685123
LogD (pH = 7.4)
-11.792577
Log P
-3.1371555
Molar Refractivity
118.0207
Polarizability
49.566326
Polar Surface Area
199.73
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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