Molecule

ID:54860

General Information
Structure
Molecular Formula
C₆H₄Cl₃N
Molecular Mass
196.46166
Exact Mass
194.94093217
Charge
0
InChI
InChI=1S/C6H4Cl3N/c7-2-4-1-5(8)6(9)10-3-4/h1,3H,2H2
InChIKey
XJCSQVBPRZIYPY-UHFFFAOYSA-N
Canonic Smiles
ClCc1cnc(c(c1)Cl)Cl
Isomeric Smiles
n1c(c(cc(c1)CCl)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7710817
LogD (pH = 7.4)
2.771082
Log P
2.771082
Molar Refractivity
44.4389
Polarizability
17.055494
Polar Surface Area
12.89
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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