Molecule

ID:133315

General Information
Structure
MolImage
Molecular Formula
C₆H₁₅NO₅
Molecular Mass
181.187
Exact Mass
181.09502259
Charge
0
InChI
InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4)
InChIKey
PIEPQKCYPFFYMG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.OCC(CO)(CO)N
Isomeric Smiles
CC(=O)O.C(C(CO)(CO)N)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.26
LogD (pH = 5.5)
-5.61
Log P
-2.71
Rotatable Bonds
3
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.95
Polar Surface Area
86.71
Polarizability
12.02
Molar Refractivity
28.36
LOG S
1.20
Data Source
Names and Identifiers
Registration numbers
Properties
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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