Molecule

ID:680

General Information
Structure
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Molecular Formula
C₁₇H₁₂ClF₃N₂O
Molecular Mass
352.7381896
Exact Mass
352.05902535
Charge
0
InChI
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
InChIKey
WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1
Isomeric Smiles
Clc1cc2c(N(CC(F)(F)F)C(=O)CN=C2c2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
18.878328
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.030893
LogD (pH = 7.4)
4.031179
Log P
4.031183
Molar Refractivity
85.262
Polarizability
31.457148
Polar Surface Area
32.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-5.32
Solubility (Water)
1.70e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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