Molecule

ID:39177

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₅
Molecular Mass
219.23498
Exact Mass
219.11067265
Charge
0
InChI
InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKey
RFGMSGRWQUMJIR-UHFFFAOYSA-N
Canonic Smiles
COCC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(COC)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8635294
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1312631
LogD (pH = 7.4)
-2.7224488
Log P
0.5096026
Molar Refractivity
51.6652
Polarizability
20.570642
Polar Surface Area
84.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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