Molecule

ID:69657

General Information
Structure
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+/m1/s1
InChIKey
LLHOYOCAAURYRL-RITPCOANSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)[C@H](O)C
Isomeric Smiles
C(=O)([C@H]([C@@H](C)O)NC(=O)OC(C)(C)C)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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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