Molecule

ID:11177

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)
InChIKey
VNYWJRJEGHPIQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)c1ccco1)C
Isomeric Smiles
C(=O)(NC(C(=O)O)C)c1occc1
Calculated Properties
JChem
Acid pKa
3.48162
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8547816
LogD (pH = 7.4)
-3.226237
Log P
0.15455636
Molar Refractivity
43.0025
Polarizability
16.243397
Polar Surface Area
79.54
Rotatable Bonds
3
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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