Molecule

ID:71041

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClIN₂
Molecular Mass
330.55209
Exact Mass
329.94207395
Charge
0
InChI
InChI=1S/C11H8ClIN2/c12-9-3-1-7(2-4-9)8-5-10(13)11(14)15-6-8/h1-6H,(H2,14,15)
InChIKey
VLRDEPIZZIQTOS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cnc(c(c1)I)N
Isomeric Smiles
n1c(c(cc(c1)c1ccc(cc1)Cl)I)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.630042
LogD (pH = 7.4)
3.7003396
Log P
3.7013195
Molar Refractivity
72.2185
Polarizability
28.422926
Polar Surface Area
38.91
Rotatable Bonds
1
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
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References
Bioactivity
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