Molecule

ID:98070

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClF₂NO
Molecular Mass
207.6050264
Exact Mass
207.026248
Charge
0
InChI
InChI=1S/C8H7F2NO.ClH/c9-6-2-1-5(3-7(6)10)8(12)4-11;/h1-3H,4,11H2;1H
InChIKey
YAXCMTGQEHATRY-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(c(c1)F)F.Cl
Isomeric Smiles
O=C(c1cc(c(cc1)F)F)CN.Cl
Calculated Properties
JChem
Acid pKa
18.108242
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8687106
LogD (pH = 7.4)
0.64854646
Log P
0.8921674
Molar Refractivity
40.2533
Polarizability
15.03159
Polar Surface Area
43.09
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
Molecule Details
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References
Bioactivity
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