Molecule

ID:23873

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClIN₂
Molecular Mass
278.47753
Exact Mass
277.91077382
Charge
0
InChI
InChI=1S/C7H4ClIN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
InChIKey
NJGCYVPPTNYVKA-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1I)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1I)cc[nH]2)Cl
Calculated Properties
JChem
Acid pKa
14.55475
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.754764
LogD (pH = 7.4)
2.7547863
Log P
2.7547865
Molar Refractivity
53.1075
Polarizability
21.106375
Polar Surface Area
28.68
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