Molecule

ID:53631

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClFNO₃
Molecular Mass
281.6668632
Exact Mass
281.02549905
Charge
0
InChI
InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)
InChIKey
ISPVACVJFUIDPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)Cl)F
Isomeric Smiles
c1(c(=O)c2c(n(c1)C1CC1)cc(c(c2)F)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
5.686229
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3676782
LogD (pH = 7.4)
0.86991966
Log P
2.5854166
Molar Refractivity
67.5602
Polarizability
24.968056
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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