Molecule

ID:1929

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₄
Molecular Mass
163.17172
Exact Mass
163.0844579
Charge
0
InChI
InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKey
PFYHYHZGDNWFIF-BXKVDMCESA-N
Canonic Smiles
OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)CO
Isomeric Smiles
OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
13.180374
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-5.8919373
LogD (pH = 7.4)
-4.375834
Log P
-2.8857431
Molar Refractivity
36.5744
Polarizability
15.1906805
Polar Surface Area
92.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.0
LOG S
0.3
Solubility (Water)
3.23e+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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