Molecule

ID:100299

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂F₄N₄O
Molecular Mass
364.2969928
Exact Mass
364.0947239
Charge
0
InChI
InChI=1S/C17H12F4N4O/c18-13-6-1-2-7-14(13)25-15(22)12(9-23-25)16(26)24-11-5-3-4-10(8-11)17(19,20)21/h1-9H,22H2,(H,24,26)
InChIKey
IWNKERVBQZUPAC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnn(c1N)c1ccccc1F)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
n1cc(c(n1c1c(cccc1)F)N)C(=O)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.81289
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.081718
LogD (pH = 7.4)
4.081703
Log P
4.081865
Molar Refractivity
90.097
Polarizability
31.987682
Polar Surface Area
72.94
Rotatable Bonds
4
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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