Geometry & MOs

Info

ID:	125501
PubChem CID:	50927019
Reduced:	BrO3N5H18C21 (1)
Stoich.:	AB3C5D18E21 (1)
Weight, g/mol:	466.123025
ΔH_f, kcal/mol:	-8.94
Dipole, Da:	7.01
IP(EA), eV:	-9.02(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chlorophenyl)ethyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=NC(=CC2=NN(C(=O)N12)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C=C4)OC

DOS

IR

Vibrations