Molecule

ID:100007

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO
Molecular Mass
223.5796096
Exact Mass
223.00117613
Charge
0
InChI
InChI=1S/C8H5ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-4H,(H,13,14)
InChIKey
XEAIJWFDADPVCD-UHFFFAOYSA-N
Canonic Smiles
O=CNc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
N(c1c(ccc(c1)C(F)(F)F)Cl)C=O
Calculated Properties
JChem
Acid pKa
13.309031
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6441507
LogD (pH = 7.4)
2.64415
Log P
2.6441507
Molar Refractivity
47.209
Polarizability
16.653961
Polar Surface Area
29.1
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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