Molecule

ID:36897

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉FN₂O
Molecular Mass
192.1896632
Exact Mass
192.06989114
Charge
0
InChI
InChI=1S/C10H9FN2O/c11-9-3-1-8(2-4-9)7-13-10(14)5-6-12/h1-4H,5,7H2,(H,13,14)
InChIKey
JMWIYDKCDJIKLV-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)F)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.650487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0104681
LogD (pH = 7.4)
0.9897785
Log P
1.0107402
Molar Refractivity
49.515
Polarizability
18.451246
Polar Surface Area
52.89
Rotatable Bonds
3
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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