Molecule

ID:40539

General Information
Structure
Molecular Formula
C₆H₅F₂NO
Molecular Mass
145.1068064
Exact Mass
145.03392023
Charge
0
InChI
InChI=1S/C6H5F2NO/c7-3-1-4(8)6(10)2-5(3)9/h1-2,10H,9H2
InChIKey
CXADAFQCFSVRGN-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(O)c(cc1F)F
Isomeric Smiles
c1c(c(cc(c1F)O)N)F
Calculated Properties
JChem
Acid pKa
8.396704
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1255668
LogD (pH = 7.4)
1.0847775
Log P
1.1261584
Molar Refractivity
33.1721
Polarizability
11.62194
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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