Molecule

ID:51134

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃IN₂
Molecular Mass
312.0304396
Exact Mass
311.9371308
Charge
0
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)5-1-4(3-13)7(14)6(12)2-5/h1-2H,14H2
InChIKey
HYSBOABQOSFNPT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1N)I)C(F)(F)F
Isomeric Smiles
C(c1cc(c(c(c1)I)N)C#N)(F)(F)F
Calculated Properties
JChem
Acid pKa
17.709496
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8071983
LogD (pH = 7.4)
2.8072088
Log P
2.807209
Molar Refractivity
55.8162
Polarizability
20.098106
Polar Surface Area
49.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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