Molecule

ID:123561

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FNO₃
Molecular Mass
221.1845232
Exact Mass
221.04882134
Charge
0
InChI
InChI=1S/C11H8FNO3/c12-8-3-1-2-7-9(14)4-5-13(11(7)8)6-10(15)16/h1-5H,6H2,(H,15,16)
InChIKey
PWTGKIOFDDTHIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc(=O)c2c1c(F)ccc2
Isomeric Smiles
n1(c2c(c(=O)cc1)cccc2F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6503704
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4401954
LogD (pH = 7.4)
-1.918244
Log P
1.4065475
Molar Refractivity
55.5545
Polarizability
20.052391
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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