Molecule

ID:22062

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃N₃O
Molecular Mass
307.6993296
Exact Mass
307.06992439
Charge
0
InChI
InChI=1S/C12H13ClF3N3O/c13-9-5-8(12(14,15)16)6-18-11(9)19-3-1-7(2-4-19)10(17)20/h5-7H,1-4H2,(H2,17,20)
InChIKey
PMZLEJZBYZVZMY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)N1CCC(CC1)C(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.1290245
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2015052
LogD (pH = 7.4)
2.2060773
Log P
2.206136
Molar Refractivity
69.6258
Polarizability
25.32999
Polar Surface Area
59.22
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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