Molecule

ID:4571

General Information
Structure
Molecular Formula
C₁₂H₈FNO
Molecular Mass
201.1964232
Exact Mass
201.0589921
Charge
0
InChI
InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
InChIKey
WTRWBYGUMQEFFI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)c1ccncc1
Isomeric Smiles
Fc1ccc(cc1)C(=O)c1ccncc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.355774
LogD (pH = 7.4)
2.357605
Log P
2.3576283
Molar Refractivity
54.693
Polarizability
20.732021
Polar Surface Area
29.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.0
LOG S
-2.57
Solubility (Water)
5.47e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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