Molecule

ID:40921

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₄
Molecular Mass
217.17758
Exact Mass
217.03750771
Charge
0
InChI
InChI=1S/C11H7NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H,13,14)/b8-3+
InChIKey
LJKHUTHWDPAAIA-FPYGCLRLSA-N
Canonic Smiles
N#C/C(=C\c1ccc2c(c1)OCO2)/C(=O)O
Isomeric Smiles
c1cc(cc2c1OCO2)/C=C(/C(=O)O)\C#N
Calculated Properties
JChem
Acid pKa
1.8954631
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.693282
LogD (pH = 7.4)
-1.9537152
Log P
1.5711783
Molar Refractivity
53.8804
Polarizability
20.420584
Polar Surface Area
79.55
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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