Molecule

ID:1662

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₉
Molecular Mass
309.26986
Exact Mass
309.10598119
Charge
0
InChI
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m1/s1
InChIKey
SQVRNKJHWKZAKO-LLYCPFJPSA-N
Canonic Smiles
OC[C@@H]([C@@H]([C@H]1O[C@@](O)(C[C@H]([C@@H]1NC(=O)C)O)C(=O)O)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)C[C@](O)(O[C@@H]1[C@@H](O)[C@@H](O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9967961
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-6.0295753
LogD (pH = 7.4)
-7.0390115
Log P
-3.5639374
Molar Refractivity
63.7814
Polarizability
26.256002
Polar Surface Area
176.78
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.78
LOG S
-0.13
Solubility (Water)
2.27e+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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