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Chem Isophthalic Acid | Cheminformatics

Isophthalic Acid


  • SKU Code: CH137313
Chemical Name - Isophthalic Acid
Mol Weight - 166.132
Smiles - OC(c1cccc(C(O)=O)c1)=O
Property Name Property Value
Mol NameIsophthalic Acid
Molweight166.132
Monoisotopic Mass166.02661
Clogp0.6298
Clogs-1.642
H Acceptors4
H Donors2
Total Surface Area121.46
Relative Psa0.43043
Polar Surface Area74.6
Druglikeness-1.8442
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Shape Index0.58333
Molecular Flexibility0.48392
Molecular Complexity0.64864
Fragments1
Non H Atoms12
Non Ch Atoms4
Electronegative Atoms4
Rotatable Bonds2
Rings Closures1
Small Rings1
Aromatic Rings1
Aromatic Atoms6
Sp3 Atoms2
Symmetric Atoms5
Acidic Oxygens2
SmilesOC(c1cccc(C(O)=O)c1)=O
InChIKeyInChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIQQVIHTHCMHWDBS-UHFFFAOYSA-N

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