Geometry & MOs

Info

ID:

382665

PubChem CID:

134973953

Reduced:

N6O8C47H50 (1)

Stoich.:

A6B8C47D50 (1)

Weight, g/mol:

406.02383

ΔHf, kcal/mol:

-86.94

Dipole, Da:

7.53

IP(EA), eV:

 -8.86(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2-bromo-3,4,6-trimethylphenoxy)methyl]-7-methyl-2H-thiopyrano[3,2-c]pyran-5-one

Drug info:

PubChemData

Smile

CC1[C@H](C(C([C@H](O1)C2=CC(=C(C(=C2O)C)O)[C@@H]3C(C([C@@H](C(O3)C)OCC4=CC=CC=C4)N=[N+]=[N-])OCC5=CC=CC=C5)OCC6=CC=CC=C6)N=[N+]=[N-])OCC7=CC=CC=C7

DOS

IR

Vibrations