Molecule

ID:100301

General Information
Structure
MolImage
Molecular Formula
C₁₀H₄ClF₁₃N₂
Molecular Mass
434.5844016
Exact Mass
433.98554268
Charge
0
InChI
InChI=1S/C10H4ClF13N2/c1-2-3(11)4(26-25-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)24/h1H3,(H,25,26)
InChIKey
UYHGKRUZKUKMBZ-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1Cl)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
[nH]1c(c(Cl)c(n1)C(C(F)(C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
13.2175665
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.847946
LogD (pH = 7.4)
5.8479476
Log P
5.847948
Molar Refractivity
58.6416
Polarizability
21.616554
Polar Surface Area
28.68
Rotatable Bonds
6
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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