Molecule

ID:2424

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₄
Molecular Mass
163.17172
Exact Mass
163.0844579
Charge
0
InChI
InChI=1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6-/m0/s1
InChIKey
SNDZDGQLFKEBLF-FSIIMWSLSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O)[C@H](C[C@H]1O)N
Isomeric Smiles
N[C@H]1C[C@@H](O)[C@H](CO)O[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.842721
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-5.176147
LogD (pH = 7.4)
-3.7086325
Log P
-2.3491263
Molar Refractivity
36.4838
Polarizability
15.257229
Polar Surface Area
95.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.33
LOG S
0.72
Solubility (Water)
8.49e+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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