Molecule

ID:42820

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃N₂
Molecular Mass
234.6055496
Exact Mass
234.01716054
Charge
0
InChI
InChI=1S/C9H6ClF3N2/c10-3-7-5-15-4-6(9(11,12)13)1-2-8(15)14-7/h1-2,4-5H,3H2
InChIKey
WBZFGJBEZDPBRU-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2n(c1)cc(cc2)C(F)(F)F
Isomeric Smiles
n12c(nc(c2)CCl)ccc(c1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8074614
LogD (pH = 7.4)
2.2937288
Log P
2.3061118
Molar Refractivity
51.2548
Polarizability
18.262644
Polar Surface Area
17.3
Rotatable Bonds
2
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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