Molecule

ID:46079

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClF₂NO
Molecular Mass
221.6316064
Exact Mass
221.04189807
Charge
0
InChI
InChI=1S/C9H9F2NO.ClH/c10-8-2-1-6(3-9(8)11)13-7-4-12-5-7;/h1-3,7,12H,4-5H2;1H
InChIKey
LGYZUROTBPYFOS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1F)OC1CNC1.Cl
Isomeric Smiles
c1(cc(OC2CNC2)ccc1F)F.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2165716
LogD (pH = 7.4)
0.4385806
Log P
1.6248171
Molar Refractivity
43.3796
Polarizability
16.750858
Polar Surface Area
21.26
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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