Molecule

ID:2501

General Information
Structure
MolImage
Molecular Formula
C₈H₁₉NO₆
Molecular Mass
225.23956
Exact Mass
225.12123733
Charge
0
InChI
InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7-,8-/m0/s1
InChIKey
OUBSZQOZVSSBQR-SHGPDSBTSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)N[C@@H](O)C
Isomeric Smiles
C[C@H](O)N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
12.784081
H Acceptors
7
H Donor
7
LogD (pH = 5.5)
-5.9623322
LogD (pH = 7.4)
-4.262499
Log P
-3.7547884
Molar Refractivity
50.7798
Polarizability
20.908655
Polar Surface Area
133.41
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.17
LOG S
-0.18
Solubility (Water)
1.48e+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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