Molecule

ID:97513

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈ClF₁₃N₂O
Molecular Mass
526.6797616
Exact Mass
526.01175743
Charge
0
InChI
InChI=1S/C16H8ClF13N2O/c1-33-7-4-2-6(3-5-7)9-8(17)10(32-31-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h2-5H,1H3,(H,31,32)
InChIKey
SXMFLZXMARGOOS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(c1ccc(cc1)c1c(c(n[nH]1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl)C
Calculated Properties
JChem
Acid pKa
12.287623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.0579414
LogD (pH = 7.4)
7.0579367
Log P
7.057942
Molar Refractivity
84.9688
Polarizability
32.183796
Polar Surface Area
37.91
Rotatable Bonds
8
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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