Molecule

ID:94913

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃N₃
Molecular Mass
221.5670296
Exact Mass
220.99675945
Charge
0
InChI
InChI=1S/C7H3ClF3N3/c8-3-4(9)2(1-12)5(10)6(11)7(3)14-13/h14H,13H2
InChIKey
QCUZLEIVWOUBCD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(F)c(F)c(c(c1F)Cl)NN
Isomeric Smiles
Fc1c(c(c(c(c1Cl)NN)F)F)C#N
Calculated Properties
JChem
Acid pKa
12.440871
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2153752
LogD (pH = 7.4)
2.2440357
Log P
2.2531352
Molar Refractivity
46.9403
Polarizability
16.134663
Polar Surface Area
61.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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