Geometry & MOs

Info

ID:	152975
PubChem CID:	56312079
Reduced:	N4O4C25H30 (1)
Stoich.:	A4B4C25D30 (1)
Weight, g/mol:	445.1001
ΔH_f, kcal/mol:	-128.23
Dipole, Da:	4.08
IP(EA), eV:	-8.52(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(2-bromoanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=CC=CC=C2N3CCCC3=O)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations