Geometry & MOs

Info

ID:	165988
PubChem CID:	74622164
Reduced:	S2O3N4H14C17 (1)
Stoich.:	A2B3C4D14E17 (1)
Weight, g/mol:	426.155277
ΔH_f, kcal/mol:	40.24
Dipole, Da:	5.35
IP(EA), eV:	-9.2(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

acetyl-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyloxymethyl]-2-hydroxy-5,6,8,8a-tetrahydrochromen-7-ylidene]azanium

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3C(=NC(=NC3=O)SCC4=NC(=NO4)C5=CC=CO5)S2

DOS

IR

Vibrations