Molecule

ID:100144

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₂NO
Molecular Mass
145.1068064
Exact Mass
145.03392023
Charge
0
InChI
InChI=1S/C6H5F2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2
InChIKey
LYFMJLYBTMEYDV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1F)F)O
Isomeric Smiles
Oc1c(c(c(cc1)N)F)F
Calculated Properties
JChem
Acid pKa
8.53827
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1252118
LogD (pH = 7.4)
1.0958536
Log P
1.1261584
Molar Refractivity
33.1721
Polarizability
11.619214
Polar Surface Area
46.25
Rotatable Bonds
0
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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