Molecule

ID:29900

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClF₃N₂
Molecular Mass
186.5627496
Exact Mass
186.01716054
Charge
0
InChI
InChI=1S/C5H5F3N2.ClH/c6-5(7,8)1-4-2-9-3-10-4;/h2-3H,1H2,(H,9,10);1H
InChIKey
XFDFORBSFGDQSD-UHFFFAOYSA-N
Canonic Smiles
FC(Cc1nc[nH]c1)(F)F.Cl
Isomeric Smiles
c1nc(c[nH]1)CC(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
13.366853
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.30867496
LogD (pH = 7.4)
1.0096861
Log P
1.051109
Molar Refractivity
29.1637
Polarizability
10.353897
Polar Surface Area
28.68
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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