Molecule

ID:104875

General Information
Structure
Molecular Formula
C₂₀H₃₇N₃O₁₃
Molecular Mass
527.52008
Exact Mass
527.23263826
Charge
0
InChI
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3
InChIKey
GRRNUXAQVGOGFE-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OC2C(O)C(N)CC(C2O)NC)C2C(C1O)OC1(O2)OC(C(CO)N)C(C(C1O)O)O
Isomeric Smiles
CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O
Calculated Properties
JChem
Acid pKa
11.410827
H Acceptors
16
H Donor
11
LogD (pH = 5.5)
-14.653606
LogD (pH = 7.4)
-10.57404
Log P
-6.549424
Molar Refractivity
114.0538
Polarizability
48.133503
Polar Surface Area
272.06
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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