Molecule

ID:97567

General Information
Structure
Molecular Formula
C₁₇H₆F₁₇N₃O₂
Molecular Mass
607.2212944
Exact Mass
607.01885619
Charge
0
InChI
InChI=1S/C17H6F17N3O2/c18-10(19,9-8(37(38)39)7(35-36-9)6-4-2-1-3-5-6)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,(H,35,36)
InChIKey
XTOBJHWLZCBMLW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
FC(C(C(C(C(C(C(C(c1n[nH]c(c1[N+](=O)[O-])c1ccccc1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
7.7568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
7.9504995
LogD (pH = 7.4)
7.799197
Log P
7.9528384
Molar Refractivity
90.3615
Polarizability
33.53654
Polar Surface Area
74.5
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
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Molecular Spectra
Molecule Details
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References
Bioactivity
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