Molecule

ID:113641

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂FN₃O
Molecular Mass
305.3057832
Exact Mass
305.09644024
Charge
0
InChI
InChI=1S/C18H12FN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKey
GKSGDCAFEVTBHR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1cc(c2c1ncnc2O)c1ccccc1
Isomeric Smiles
c12c(c(cn1c1ccc(cc1)F)c1ccccc1)c(ncn2)O
Calculated Properties
JChem
Acid pKa
12.554952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1910152
LogD (pH = 7.4)
4.191195
Log P
4.1912
Molar Refractivity
96.402
Polarizability
34.589184
Polar Surface Area
50.94
Rotatable Bonds
2
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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