Molecule

ID:51741

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₃N₂
Molecular Mass
220.5789696
Exact Mass
220.00151048
Charge
0
InChI
InChI=1S/C8H4ClF3N2/c9-6-3-5(8(10,11)12)4-14-7(6)1-2-13/h3-4H,1H2
InChIKey
QSFVBRUYPUNIPH-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(nc1)CC#N)Cl)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.168662
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.318984
LogD (pH = 7.4)
2.3189397
Log P
2.319014
Molar Refractivity
44.5945
Polarizability
16.258377
Polar Surface Area
36.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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