Molecule
ID:96128
General Information
Molecular Formula
C₁₈H₁₅F₁₃N₂O
Molecular Mass
522.3037416
Exact Mass
522.09767997
Charge
0
InChI
InChI=1S/C18H15F13N2O/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)11-7-3-2-6-10(11)12(34)32-33-8-4-1-5-9-33/h2-3,6-7H,1,4-5,8-9H2,(H,32,34)
InChIKey
BVBULBBZCCFHQH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NN1CCCCC1
Isomeric Smiles
N(N1CCCCC1)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
13.964266
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.9245925
LogD (pH = 7.4)
5.924608
Log P
5.9246087
Molar Refractivity
89.6855
Polarizability
32.68807
Polar Surface Area
32.34
Rotatable Bonds
8
Lipinski's Rule of Five
false
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
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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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