Molecule

ID:30090

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c13-10(14)6-5-8-11(15)16-9-4-2-1-3-7(9)12-8/h1-4H,5-6H2,(H,13,14)
InChIKey
GIFJHLAHTBXAFT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2ccccc2oc1=O
Isomeric Smiles
n1c(c(=O)oc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5594423
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6944246
LogD (pH = 7.4)
-2.1167312
Log P
1.2400353
Molar Refractivity
56.1173
Polarizability
20.848272
Polar Surface Area
75.96
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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