Geometry & MOs

Info

ID:	152490
PubChem CID:	56311427
Reduced:	O4N5C27H41 (1)
Stoich.:	A4B5C27D41 (1)
Weight, g/mol:	425.231456
ΔH_f, kcal/mol:	-177.43
Dipole, Da:	6.83
IP(EA), eV:	-8.67(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC(C)CN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)CN2CCC(CC2)CC3=CC=C(C=C3)OC)N

DOS

IR

Vibrations