Molecule

ID:12899

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉FN₂O
Molecular Mass
228.2217632
Exact Mass
228.06989114
Charge
0
InChI
InChI=1S/C13H9FN2O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,15H2
InChIKey
OHKSDBATRIWCTK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc2c(o1)ccc(c2)N
Isomeric Smiles
c1(cc2c(cc1)oc(n2)c1ccc(cc1)F)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6576765
LogD (pH = 7.4)
2.6584024
Log P
2.6584117
Molar Refractivity
72.7415
Polarizability
24.881296
Polar Surface Area
52.05
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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