Molecule

ID:96688

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃N₃O
Molecular Mass
327.6889696
Exact Mass
327.03862426
Charge
0
InChI
InChI=1S/C14H9ClF3N3O/c15-11-6-3-9(7-20-11)13(22)21-12(19)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H2,19,21,22)
InChIKey
RKWKPPYHOVDVIY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)C(=O)NC(=N)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
N(C(=O)c1cnc(cc1)Cl)C(=N)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.313429
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1569827
LogD (pH = 7.4)
3.1631734
Log P
3.1637282
Molar Refractivity
87.5277
Polarizability
27.589138
Polar Surface Area
65.84
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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