Molecule
ID:52660
General Information
Molecular Formula
C₈H₆FN₃
Molecular Mass
163.1517432
Exact Mass
163.05457543
Charge
0
InChI
InChI=1S/C8H6FN3/c9-5-1-2-6-7(3-5)11-4-12-8(6)10/h1-4H,(H2,10,11,12)
InChIKey
OYFIRSZBPDFONT-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)ncnc2N
Isomeric Smiles
c1c(cc2c(c1)c(ncn2)N)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2856147
LogD (pH = 7.4)
1.332661
Log P
1.3332961
Molar Refractivity
44.0308
Polarizability
16.834148
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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