Molecule

ID:31399

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)
InChIKey
ZFHIOWPHEFPSPA-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(=O)N1c1ccc(cc1)C(=O)O
Isomeric Smiles
N1(C(=O)CCC1=O)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.033468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.93163204
LogD (pH = 7.4)
-2.5938144
Log P
0.54574585
Molar Refractivity
54.2119
Polarizability
20.645153
Polar Surface Area
74.68
Rotatable Bonds
2
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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