Molecule

ID:99526

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₂NO
Molecular Mass
181.1389064
Exact Mass
181.03392023
Charge
0
InChI
InChI=1S/C9H5F2NO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h1-4H,(H,12,13)
InChIKey
IFNWXFDCHWBABW-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)c(O)ccn2
Isomeric Smiles
n1ccc(c2c1c(cc(c2)F)F)O
Calculated Properties
JChem
Acid pKa
11.214245
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.112737
LogD (pH = 7.4)
2.1126735
Log P
2.112739
Molar Refractivity
42.393
Polarizability
16.90752
Polar Surface Area
33.12
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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