Molecule

ID:79355

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅
Molecular Mass
213.18734
Exact Mass
213.06372246
Charge
0
InChI
InChI=1S/C9H11NO5/c1-4-7(9(14)15-2)5(3-6(11)12)8(13)10-4/h5H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKey
WLKUVVIAHUXPSB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(C)NC(=O)C1CC(=O)O
Isomeric Smiles
N1C(=C(C(C1=O)CC(=O)O)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
4.0151844
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.508606
LogD (pH = 7.4)
-4.1640606
Log P
-1.0136964
Molar Refractivity
49.7793
Polarizability
19.021217
Polar Surface Area
92.7
Rotatable Bonds
4
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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