Molecule

ID:8773

General Information
Structure
Molecular Formula
C₁₀H₉FN₄
Molecular Mass
204.2036632
Exact Mass
204.08112453
Charge
0
InChI
InChI=1S/C10H9FN4/c11-7-3-1-6(2-4-7)8-5-9(12)15-10(13)14-8/h1-5H,(H4,12,13,14,15)
InChIKey
UJHDGCSPZQBXEB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1cc(N)nc(n1)N
Isomeric Smiles
c1(ccc(cc1)c1nc(nc(c1)N)N)F
Calculated Properties
JChem
Acid pKa
16.7968
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.35852757
LogD (pH = 7.4)
1.6486739
Log P
1.8409047
Molar Refractivity
57.3632
Polarizability
21.409145
Polar Surface Area
77.82
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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