Molecule
ID:99532
General Information
Molecular Formula
C₈H₇FN₄
Molecular Mass
178.1663832
Exact Mass
178.06547446
Charge
0
InChI
InChI=1S/C8H7FN4/c9-5-3-1-2-4-6(5)12-8(11)13-7(4)10/h1-3H,(H4,10,11,12,13)
InChIKey
OMZWXLZTWRYIJS-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)c(F)ccc2
Isomeric Smiles
n1c(c2c(nc1N)c(ccc2)F)N
Calculated Properties
JChem
Acid pKa
17.2613
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1479598
LogD (pH = 7.4)
1.1826943
Log P
1.1831561
Molar Refractivity
48.6772
Polarizability
17.985792
Polar Surface Area
77.82
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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