Molecule
ID:93573
General Information
Molecular Formula
C₉HF₁₃N₂O
Molecular Mass
400.0962816
Exact Mass
399.98812952
Charge
0
InChI
InChI=1S/C9HF13N2O/c10-5(11,8(18,19)9(20,21)22)2-1-3(6(12,13)14)24(23-2)4(25)7(15,16)17/h1H
InChIKey
RMTSDGXFBFZJGY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)n1nc(cc1C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(c(cc(n1)C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F)C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1924014
LogD (pH = 7.4)
4.1924014
Log P
4.1924014
Molar Refractivity
50.8148
Polarizability
18.33241
Polar Surface Area
34.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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