Molecule

ID:24911

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClF₃N₂O₂
Molecular Mass
256.6095296
Exact Mass
256.02263985
Charge
0
InChI
InChI=1S/C8H8ClF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)
InChIKey
XNVYKDRELPWPSB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(c(c1C)Cl)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1Cl)C)CCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3406122
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.03904658
LogD (pH = 7.4)
-1.233797
Log P
2.1834068
Molar Refractivity
61.3016
Polarizability
18.503805
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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