Molecule

ID:101077

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClFNO₂
Molecular Mass
219.6405432
Exact Mass
219.0462345
Charge
0
InChI
InChI=1S/C9H10FNO2.ClH/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;/h1-2H,3-5,11H2;1H
InChIKey
FBHYQVQESWEYTE-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(F)cc2c1OCOC2.Cl
Isomeric Smiles
c12c(cc(cc1CN)F)COCO2.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9218504
LogD (pH = 7.4)
-0.444207
Log P
0.8983977
Molar Refractivity
45.6186
Polarizability
17.713997
Polar Surface Area
44.48
Rotatable Bonds
1
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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