Molecule

ID:66971

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClF₂NO
Molecular Mass
181.5677464
Exact Mass
181.01059794
Charge
0
InChI
InChI=1S/C6H5F2NO.ClH/c7-4-1-3(9)2-5(8)6(4)10;/h1-2,10H,9H2;1H
InChIKey
FSPHUCZMDAKFRL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(F)c(c(c1)F)O.Cl
Isomeric Smiles
c1(c(cc(cc1F)N)F)O.Cl
Calculated Properties
JChem
Acid pKa
8.459401
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1230723
LogD (pH = 7.4)
1.0900599
Log P
1.1261584
Molar Refractivity
33.1721
Polarizability
11.620351
Polar Surface Area
46.25
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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