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Chem Bisphenol A 2deep | Cheminformatics

Bisphenol A


  • SKU Code: CH137307
Chemical Name - Bisphenol A
Mol Weight - 228.29
Smiles - CC(C)(c(cc1)ccc1O)c(cc1)ccc1O
Property Name Property Value
Mol NameBisphenol A
Molweight228.29
Monoisotopic Mass228.11503
Clogp2.8655
Clogs-2.297
H Acceptors2
H Donors2
Total Surface Area180.65
Relative Psa0.14503
Polar Surface Area40.46
Druglikeness-3.2442
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Shape Index0.64706
Molecular Flexibility0.52627
Molecular Complexity0.64751
Fragments1
Non H Atoms17
Non Ch Atoms2
Electronegative Atoms2
Rotatable Bonds2
Rings Closures2
Small Rings2
Aromatic Rings2
Aromatic Atoms12
Sp3 Atoms5
Symmetric Atoms10
SmilesCC(C)(c(cc1)ccc1O)c(cc1)ccc1O
InChIKeyInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIIISBACLAFKSPIT-UHFFFAOYSA-N

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