Geometry & MOs

Info

ID:	221676
PubChem CID:	85285881
Reduced:	N3O7H31C33 (1)
Stoich.:	A3B7C31D33 (1)
Weight, g/mol:	582.114684
ΔH_f, kcal/mol:	-173.42
Dipole, Da:	6.86
IP(EA), eV:	-9.67(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,5-dichlorophenyl)-2,8,8-trimethyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC2=NC(=NN2CC1)C3C(C(C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

DOS

IR

Vibrations