Molecule

ID:100400

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClF₃N₃
Molecular Mass
315.7213296
Exact Mass
315.07500977
Charge
0
InChI
InChI=1S/C14H13ClF3N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2
InChIKey
GYLMHFWBDILTEA-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(N2CCNCC2)c2c(n1)c(Cl)ccc2)(F)F
Isomeric Smiles
n1c(cc(c2c1c(ccc2)Cl)N1CCNCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5884948
LogD (pH = 7.4)
2.1349154
Log P
3.5707595
Molar Refractivity
75.5698
Polarizability
29.1591
Polar Surface Area
28.16
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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