Molecule

ID:100307

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂F₃N₅O
Molecular Mass
323.2731896
Exact Mass
323.09939469
Charge
0
InChI
InChI=1S/C14H12F3N5O/c15-14(16,17)9-3-1-4-10(7-9)21-13(23)11-8-20-22(12(11)19)6-2-5-18/h1,3-4,7-8H,2,6,19H2,(H,21,23)
InChIKey
MAIRSGZKKBNJKM-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1ncc(c1N)C(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
n1cc(c(n1CCC#N)N)C(=O)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.868828
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.053799
LogD (pH = 7.4)
2.0540044
Log P
2.0541492
Molar Refractivity
90.1856
Polarizability
27.509098
Polar Surface Area
96.73
Rotatable Bonds
5
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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