Molecule

ID:22162

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClF₃N₃O₂
Molecular Mass
325.7146096
Exact Mass
325.08048908
Charge
0
InChI
InChI=1S/C12H14F3N3O2.ClH/c1-16-4-6-17(7-5-16)10-3-2-9(12(13,14)15)8-11(10)18(19)20;/h2-3,8H,4-7H2,1H3;1H
InChIKey
JPGOHCVWKGBVBS-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCN(CC1)C)C(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0749139
LogD (pH = 7.4)
2.5458179
Log P
2.7462418
Molar Refractivity
69.8351
Polarizability
24.582167
Polar Surface Area
52.3
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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