Molecule

ID:1783

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂O₉
Molecular Mass
362.33248
Exact Mass
362.13253029
Charge
0
InChI
InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9+,10+,11-,12+,14-/m0/s1
InChIKey
CSXOUJBOYXGFCL-QECVZKADSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3n([C@H]2CO)ccn3)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.9816475
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-4.5289297
LogD (pH = 7.4)
-4.2428517
Log P
-4.2371407
Molar Refractivity
78.1295
Polarizability
31.99079
Polar Surface Area
177.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.7
LOG S
-0.97
Solubility (Water)
3.86e+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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