Molecule

ID:105802

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₈N₄O₁₄S
Molecular Mass
566.57772
Exact Mass
566.21052292
Charge
0
InChI
InChI=1S/C18H36N4O10.H2O4S/c19-3-8-12(25)13(26)14(27)18(30-8)32-17-7(22)1-6(21)16(15(17)28)31-10-2-5(20)11(24)9(4-23)29-10;1-5(2,3)4/h5-18,23-28H,1-4,19-22H2;(H2,1,2,3,4)
InChIKey
KXNGDFWSMYZDOC-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCC1OC(OC2C(N)CC(C(C2O)OC2OC(CN)C(C(C2O)O)O)N)CC(C1O)N
Isomeric Smiles
NCC1OC(OC2C(N)CC(N)C(OC3CC(N)C(O)C(CO)O3)C2O)C(O)C(O)C1O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
12.166702
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-17.280672
LogD (pH = 7.4)
-12.268114
Log P
-6.1602755
Molar Refractivity
104.6238
Polarizability
44.58057
Polar Surface Area
262.38
Rotatable Bonds
6
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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