Molecule

ID:24913

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₃N₂O₂
Molecular Mass
268.6202296
Exact Mass
268.02263985
Charge
0
InChI
InChI=1S/C9H8ClF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17)
InChIKey
BAFHZHYAHQEHCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C1CC1)Cl)C(F)(F)F
Isomeric Smiles
c1(c(c(n(n1)CC(=O)O)C1CC1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.0913157
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.008641875
LogD (pH = 7.4)
-1.0925506
Log P
2.3701632
Molar Refractivity
63.7956
Polarizability
19.603165
Polar Surface Area
55.12
Rotatable Bonds
4
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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