Molecule

ID:2205

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₄
Molecular Mass
163.17172
Exact Mass
163.0844579
Charge
0
InChI
InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m0/s1
InChIKey
RJKBJEZZABBYBA-QYESYBIKSA-N
Canonic Smiles
C[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1N)O)O
Isomeric Smiles
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N
Calculated Properties
JChem
Acid pKa
11.320235
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.739052
LogD (pH = 7.4)
-3.1774533
Log P
-1.992511
Molar Refractivity
36.0372
Polarizability
15.257229
Polar Surface Area
95.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.12
LOG S
0.65
Solubility (Water)
7.22e+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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