Molecule

ID:119150

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₅
Molecular Mass
199.16076
Exact Mass
199.04807239
Charge
0
InChI
InChI=1S/C8H9NO5/c1-3-6(8(13)14)4(2-5(10)11)7(12)9-3/h4H,2H2,1H3,(H,9,12)(H,10,11)(H,13,14)
InChIKey
DVWRJIDFABZYGY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NC(=C1C(=O)O)C
Isomeric Smiles
C1(=C(NC(=O)C1CC(=O)O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.193522
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-5.0724306
LogD (pH = 7.4)
-7.9542513
Log P
-1.3929238
Molar Refractivity
45.0102
Polarizability
16.987394
Polar Surface Area
103.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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