Geometry & MOs

Info

ID:	152774
PubChem CID:	56311841
Reduced:	N5O5C22H29 (1)
Stoich.:	A5B5C22D29 (1)
Weight, g/mol:	459.11575
ΔH_f, kcal/mol:	-182.72
Dipole, Da:	8.89
IP(EA), eV:	-8.13(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)C2=C(N(C(=O)N(C2=O)C)C)N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations