Molecule

ID:5222

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₁₂
Molecular Mass
462.40524
Exact Mass
462.14857428
Charge
0
InChI
InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17-,18+
InChIKey
GNQQJZKGGHOMBD-CCNNFCOFSA-N
Canonic Smiles
O=C(N1CCN(CC1)C(=O)O[C@@H]1CO[C@@](OC1)(C)C(=O)O)O[C@@H]1CO[C@](OC1)(C)C(=O)O
Isomeric Smiles
OC(=O)[C@@]1(OC[C@@H](CO1)OC(=O)N1CCN(CC1)C(=O)O[C@H]1CO[C@](OC1)(C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.6214154
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
-5.0345755
LogD (pH = 7.4)
-6.935363
Log P
0.03084729
Molar Refractivity
99.3926
Polarizability
39.90231
Polar Surface Area
170.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.88
LOG S
-1.4
Solubility (Water)
1.83e+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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