Molecule

ID:11440

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-6-2-3-7(14-6)9(13)10-5-4-8(11)12/h2-3H,4-5H2,1H3,(H,10,13)(H,11,12)
InChIKey
ZQZSVDYJAWBJAQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)C(=O)NCCC(=O)O
Isomeric Smiles
c1(oc(cc1)C)C(=O)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.142307
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3510648
LogD (pH = 7.4)
-3.0495033
Log P
0.022366188
Molar Refractivity
48.3577
Polarizability
17.985426
Polar Surface Area
79.54
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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