Molecule
ID:124851
General Information
Molecular Formula
C₁₀H₆ClIN₂O₂
Molecular Mass
348.52431
Exact Mass
347.91625312
Charge
0
InChI
InChI=1S/C10H6ClIN2O2/c11-6-3-1-2-5(4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
InChIKey
FFYAHBDVXHZADG-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1n[nH]c(c1I)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1cc(Cl)ccc1)I)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3921428
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3243097
LogD (pH = 7.4)
0.016982356
Log P
3.4210787
Molar Refractivity
69.8106
Polarizability
27.56323
Polar Surface Area
65.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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