Geometry & MOs

Info

ID:	188128
PubChem CID:	77670501
Reduced:	BrN2O4C20H21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	492.215489
ΔH_f, kcal/mol:	-100.38
Dipole, Da:	6.57
IP(EA), eV:	-8.01(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-methyl-2,4-dioxo-7-propan-2-yl-1-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)NC(=O)COC(=O)C=CC2=C(C=CC(=C2)Br)OC

DOS

IR

Vibrations