Molecule

ID:50724

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-7-2-1-3-8-10-6(5-12)4-11(7)8/h1-5H
InChIKey
ANTIOTRWBFOORM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn2c(n1)cccc2F
Isomeric Smiles
n12c(nc(c2)C=O)cccc1F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1345643
LogD (pH = 7.4)
1.1774836
Log P
1.178061
Molar Refractivity
42.3061
Polarizability
14.931622
Polar Surface Area
34.37
Rotatable Bonds
1
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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