Molecule

ID:114476

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O
Molecular Mass
233.2415832
Exact Mass
233.09644024
Charge
0
InChI
InChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-14/h1-6H,7-8,14H2
InChIKey
ZOGFQIAPIPKSIH-UHFFFAOYSA-N
Canonic Smiles
NCCn1nc(ccc1=O)c1ccc(cc1)F
Isomeric Smiles
n1n(c(=O)ccc1c1ccc(cc1)F)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9615817
LogD (pH = 7.4)
-0.6132841
Log P
0.92927676
Molar Refractivity
63.7663
Polarizability
23.532312
Polar Surface Area
58.69
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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