Molecule

ID:69628

General Information
Structure
Molecular Formula
C₉H₁₇NO₅
Molecular Mass
219.23498
Exact Mass
219.11067265
Charge
0
InChI
InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m0/s1
InChIKey
PZEMWPDUXBZKJN-LURJTMIESA-N
Canonic Smiles
OCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)([C@@H](NC(=O)OC(C)(C)C)CCO)O
Calculated Properties
JChem
Acid pKa
3.8952835
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6838058
LogD (pH = 7.4)
-3.2895858
Log P
-0.07356416
Molar Refractivity
51.7794
Polarizability
20.503893
Polar Surface Area
95.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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