Molecule

ID:96271

General Information
Structure
Molecular Formula
C₁₉H₉ClF₅NO₂
Molecular Mass
413.725276
Exact Mass
413.02419731
Charge
0
InChI
InChI=1S/C19H9ClF5NO2/c20-12-7-2-1-6-11(12)19(27)26-9-4-3-5-10(8-9)28-18-16(24)14(22)13(21)15(23)17(18)25/h1-8H,(H,26,27)
InChIKey
NHGDSPOQBWQQEV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Cl)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
N(c1cc(ccc1)Oc1c(c(c(c(c1F)F)F)F)F)C(=O)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
10.977081
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.882971
LogD (pH = 7.4)
5.882863
Log P
5.8829722
Molar Refractivity
93.7191
Polarizability
33.91358
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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