Molecule

ID:102312

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₅
Molecular Mass
219.23498
Exact Mass
219.11067265
Charge
0
InChI
InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5?,6-/m0/s1
InChIKey
LLHOYOCAAURYRL-GDVGLLTNSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)C(O)C
Isomeric Smiles
CC(O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8596325
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3615744
LogD (pH = 7.4)
-2.9509275
Log P
0.28305113
Molar Refractivity
51.3328
Polarizability
20.503893
Polar Surface Area
95.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation