Molecule

ID:1689

General Information
Structure
Molecular Formula
C₁₈H₃₂N₂O₁₅
Molecular Mass
516.45108
Exact Mass
516.18026833
Charge
0
InChI
InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8-,9-,10-,11+,12+,13-,14+,15-,17-,18+/m1/s1
InChIKey
AHRWQUNEPBVNOT-JUQSOTOUSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)N/C(=N\O)/[C@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
Isomeric Smiles
OC[C@H]1N/C(=N\O)/[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
9.328291
H Acceptors
17
H Donor
12
LogD (pH = 5.5)
-6.8955894
LogD (pH = 7.4)
-6.9005966
Log P
-6.8955255
Molar Refractivity
105.3769
Polarizability
44.009766
Polar Surface Area
283.84
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.95
LOG S
-0.43
Solubility (Water)
1.94e+02 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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