Molecule

ID:6917

General Information
Structure
MolImage
Molecular Formula
C₈H₆FN₃
Molecular Mass
163.1517432
Exact Mass
163.05457543
Charge
0
InChI
InChI=1S/C8H6FN3/c9-5-2-1-3-6-7(5)8(10)12-4-11-6/h1-4H,(H2,10,11,12)
InChIKey
KKLLTCMELJRTDI-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1c(N)ncn2
Isomeric Smiles
c1nc2c(c(n1)N)c(ccc2)F
Calculated Properties
JChem
Acid pKa
19.580587
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2673669
LogD (pH = 7.4)
1.3323985
Log P
1.3332961
Molar Refractivity
44.0308
Polarizability
16.837883
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
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
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References
Bioactivity
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