Geometry & MOs

Info

ID:

47121

PubChem CID:

10529730

Reduced:

BrO5C27H27 (1)

Stoich.:

AB5C27D27 (1)

Weight, g/mol:

511.196802

ΔHf, kcal/mol:

-115.03

Dipole, Da:

3.56

IP(EA), eV:

 -8.61(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-acetyl-6-[5-(1-acetyl-5-oxo-3-phenyl-2,6-dihydro-1,2,4-triazin-6-yl)-1-methylpyrrol-2-yl]-3-phenyl-2,6-dihydro-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)O[C@H]4C[C@H](C=C4Br)O

DOS

IR

Vibrations