Molecule

ID:97532

General Information
Structure
Molecular Formula
C₁₇HF₂₉N₂O
Molecular Mass
800.1563328
Exact Mass
799.96258104
Charge
0
InChI
InChI=1S/C17HF29N2O/c18-5(19,8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)43)2-1-3(48(47-2)4(49)7(22,23)24)6(20,21)9(27,28)11(31,32)13(35,36)15(39,40)17(44,45)46/h1H
InChIKey
HVVJMTAXSYIIQT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)n1nc(cc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
9.797544
LogD (pH = 7.4)
9.797544
Log P
9.797544
Molar Refractivity
88.1588
Polarizability
33.621696
Polar Surface Area
34.89
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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