Geometry & MOs

Info

ID:	218620
PubChem CID:	85089701
Reduced:	N3O6C27H31 (1)
Stoich.:	A3B6C27D31 (1)
Weight, g/mol:	485.114438
ΔH_f, kcal/mol:	-195.08
Dipole, Da:	9.77
IP(EA), eV:	-7.97(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC(=O)C1CCC2C(C1)C(CC(=C3C=CC(=O)C(=C3)OC)N2)C(=O)NC(=O)NC4=CC=CC=C4OC

DOS

IR

Vibrations