Molecule

ID:36064

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClFN₂O₃
Molecular Mass
298.6973832
Exact Mass
298.05204815
Charge
0
InChI
InChI=1S/C13H12ClFN2O3/c1-2-20-13(19)12-11(17-10(18)6-14)8-5-7(15)3-4-9(8)16-12/h3-5,16H,2,6H2,1H3,(H,17,18)
InChIKey
IFGIXEWFGKASAS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1NC(=O)CCl)cc(cc2)F
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OCC)F
Calculated Properties
JChem
Acid pKa
10.620727
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.920047
LogD (pH = 7.4)
2.919816
Log P
2.92005
Molar Refractivity
73.6285
Polarizability
28.258066
Polar Surface Area
71.19
Rotatable Bonds
5
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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