Molecule

ID:99436

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉FN₂
Molecular Mass
212.2223632
Exact Mass
212.07497652
Charge
0
InChI
InChI=1S/C13H9FN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
InChIKey
FPWUSPPQEHBWHC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc2c([nH]1)cccc2
Isomeric Smiles
Fc1ccc(cc1)c1nc2c(cccc2)[nH]1
Calculated Properties
JChem
Acid pKa
11.535915
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.26538
LogD (pH = 7.4)
3.424448
Log P
3.4269762
Molar Refractivity
70.2865
Polarizability
24.588001
Polar Surface Area
28.68
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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