Molecule

ID:97501

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆ClF₉N₂
Molecular Mass
396.6387688
Exact Mass
396.00757986
Charge
0
InChI
InChI=1S/C13H6ClF9N2/c14-7-8(6-4-2-1-3-5-6)24-25-9(7)10(15,16)11(17,18)12(19,20)13(21,22)23/h1-5H,(H,24,25)
InChIKey
LDRHDLMYEKTWEA-UHFFFAOYSA-N
Canonic Smiles
Clc1c([nH]nc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
FC(C(C(C(c1n[nH]c(c1Cl)c1ccccc1)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.255795
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.8143272
LogD (pH = 7.4)
5.814322
Log P
5.8143277
Molar Refractivity
69.1696
Polarizability
26.084541
Polar Surface Area
28.68
Rotatable Bonds
5
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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