Molecule

ID:23834

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClIN₂
Molecular Mass
278.47753
Exact Mass
277.91077382
Charge
0
InChI
InChI=1S/C7H4ClIN2/c8-4-1-2-10-7-6(4)5(9)3-11-7/h1-3H,(H,10,11)
InChIKey
IDEYYMSXMIFGMV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc2c1c(I)c[nH]2
Isomeric Smiles
c1cnc2c(c1Cl)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
13.221315
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7543473
LogD (pH = 7.4)
2.7547805
Log P
2.7547865
Molar Refractivity
53.1075
Polarizability
21.103992
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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