Molecule

ID:39179

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(14)10-5-6(11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)
InChIKey
PEZOIOCDCZQUCM-UHFFFAOYSA-N
Canonic Smiles
OC(CC(=O)O)CNC(=O)OC(C)(C)C
Isomeric Smiles
C(C(CNC(=O)OC(C)(C)C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.336062
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2395688
LogD (pH = 7.4)
-2.9851472
Log P
-0.048700377
Molar Refractivity
51.5383
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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