Molecule

ID:97514

General Information
Structure
MolImage
Molecular Formula
C₁₈H₈ClF₁₇N₂O
Molecular Mass
626.6947744
Exact Mass
626.00537031
Charge
0
InChI
InChI=1S/C18H8ClF17N2O/c1-39-7-4-2-6(3-5-7)9-8(19)10(38-37-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)36/h2-5H,1H3,(H,37,38)
InChIKey
VTVMGSFKAHKRFA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(C(C(C(C(C(F)(F)F)(F)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(C(C(F)(F)F)(F)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)
8.459227
LogD (pH = 7.4)
8.459222
Log P
8.459228
Molar Refractivity
94.3048
Polarizability
35.826595
Polar Surface Area
37.91
Rotatable Bonds
10
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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