Molecule

ID:96409

General Information
Structure
Molecular Formula
C₁₄H₁₁ClF₃N₃O
Molecular Mass
329.7048496
Exact Mass
329.05427433
Charge
0
InChI
InChI=1S/C14H11ClF3N3O/c1-8-4-2-3-5-10(8)19-13(22)21-12-7-9(14(16,17)18)6-11(15)20-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKey
TUYXTVRFBADEHO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C)Nc1nc(Cl)cc(c1)C(F)(F)F
Isomeric Smiles
N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1ccccc1C
Calculated Properties
JChem
Acid pKa
10.919652
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.71093
LogD (pH = 7.4)
4.7108073
Log P
4.710932
Molar Refractivity
81.0904
Polarizability
28.112797
Polar Surface Area
54.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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