Molecule

ID:39834

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClF₃N₄
Molecular Mass
352.7414896
Exact Mass
352.07025874
Charge
0
InChI
InChI=1S/C16H12ClF3N4/c1-9-14(10-4-2-5-11(8-10)16(18,19)20)15(21)24(23-9)13-7-3-6-12(17)22-13/h2-8H,21H2,1H3
InChIKey
SUHULVLNYQPDRN-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(n1)n1nc(c(c1N)c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
c1(cccc(c1)c1c(n(nc1C)c1cccc(n1)Cl)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.173245
LogD (pH = 7.4)
4.1768346
Log P
4.1768804
Molar Refractivity
88.0975
Polarizability
32.639977
Polar Surface Area
56.73
Rotatable Bonds
3
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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