Molecule

ID:95383

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClF₂N₂O₂
Molecular Mass
340.7523064
Exact Mass
340.07901185
Charge
0
InChI
InChI=1S/C16H15ClF2N2O2/c1-16(2,9-17)15(22)21-12-4-3-7-20-14(12)23-13-6-5-10(18)8-11(13)19/h3-8H,9H2,1-2H3,(H,21,22)
InChIKey
JJQPSZVGDNTURZ-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1cccnc1Oc1ccc(cc1F)F)(C)C
Isomeric Smiles
N(c1c(nccc1)Oc1ccc(cc1F)F)C(=O)C(CCl)(C)C
Calculated Properties
JChem
Acid pKa
11.27294
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2467623
LogD (pH = 7.4)
4.2467337
Log P
4.2467895
Molar Refractivity
84.2793
Polarizability
31.456343
Polar Surface Area
51.22
Rotatable Bonds
5
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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