Molecule

ID:42100

General Information
Structure
Molecular Formula
C₁₇H₁₄FNO₂
Molecular Mass
283.2969632
Exact Mass
283.10085691
Charge
0
InChI
InChI=1S/C17H14FNO2/c18-14-7-5-12(6-8-14)10-19-11-13(9-17(20)21)15-3-1-2-4-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKey
MSECUWYFWKAGLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn(c2c1cccc2)Cc1ccc(cc1)F
Isomeric Smiles
n1(cc(c2c1cccc2)CC(=O)O)Cc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
4.353415
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6258843
LogD (pH = 7.4)
0.87713784
Log P
3.8006072
Molar Refractivity
78.1778
Polarizability
30.720793
Polar Surface Area
42.23
Rotatable Bonds
4
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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