Molecule

ID:3874

General Information
Structure
MolImage
Molecular Formula
C₂₀H₄₀N₄O₁₀
Molecular Mass
496.5524
Exact Mass
496.2744435
Charge
0
InChI
InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1
InChIKey
BRZYSWJRSDMWLG-IITTXYGFSA-N
Canonic Smiles
CN[C@H]1[C@H](O)[C@H](OC[C@]1(C)O)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H]([C@H](O)C)[C@@H]([C@H]([C@@H]1N)O)O)N
Isomeric Smiles
CN[C@H]1[C@H](O)[C@H](OC[C@]1(C)O)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@@H]([C@@H](C)O)[C@H](O)[C@@H](O)[C@@H]2N)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.420779
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-16.208046
LogD (pH = 7.4)
-10.701025
Log P
-5.3008466
Molar Refractivity
114.0036
Polarizability
48.22068
Polar Surface Area
248.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.41
LOG S
-0.93
Solubility (Water)
5.83e+01 g/l
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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