Molecule

ID:36809

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₂O
Molecular Mass
178.1630832
Exact Mass
178.05424107
Charge
0
InChI
InChI=1S/C9H7FN2O/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
InChIKey
RDAXFILTEIFLSA-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccccc1F
Isomeric Smiles
c1ccc(c(c1)F)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.0305605
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3037076
LogD (pH = 7.4)
1.2937957
Log P
1.3038354
Molar Refractivity
46.4608
Polarizability
16.61932
Polar Surface Area
52.89
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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