Molecule

ID:96129

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₀F₁₆N₂O₂
Molecular Mass
626.2907512
Exact Mass
626.04867909
Charge
0
InChI
InChI=1S/C21H10F16N2O2/c22-15(23,17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37)12-4-2-1-3-11(12)14(41)39-38-13(40)9-5-7-10(8-6-9)16(24,25)26/h1-8H,(H,38,40)(H,39,41)
InChIKey
KKYPTPMUPMVQQN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)NNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.127848
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
7.347522
LogD (pH = 7.4)
7.347521
Log P
7.347522
Molar Refractivity
103.9602
Polarizability
37.066757
Polar Surface Area
58.2
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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