Molecule

ID:100494

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₂NO
Molecular Mass
181.1389064
Exact Mass
181.03392023
Charge
0
InChI
InChI=1S/C9H5F2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2
InChIKey
YNNWBLSXFFMWQX-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cc(F)cc(c1)F
Isomeric Smiles
N#CCC(=O)c1cc(cc(c1)F)F
Calculated Properties
JChem
Acid pKa
12.276238
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7664745
LogD (pH = 7.4)
1.7664688
Log P
1.7664745
Molar Refractivity
42.217
Polarizability
15.248891
Polar Surface Area
40.86
Rotatable Bonds
2
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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