Molecule

ID:54939

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₂N₂
Molecular Mass
187.02606
Exact Mass
185.9751535
Charge
0
InChI
InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
InChIKey
COFNCCWGWXFACE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)c(c(c1)Cl)N
Isomeric Smiles
C(#N)c1cc(c(c(c1)Cl)N)Cl
Calculated Properties
JChem
Acid pKa
15.480929
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2085054
LogD (pH = 7.4)
2.2085054
Log P
2.2085054
Molar Refractivity
46.0896
Polarizability
17.111311
Polar Surface Area
49.81
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation