Geometry & MOs

Info

ID:	151864
PubChem CID:	56310686
Reduced:	SO3N4C26H26 (1)
Stoich.:	AB3C4D26E26 (1)
Weight, g/mol:	459.11575
ΔH_f, kcal/mol:	-39.3
Dipole, Da:	3.56
IP(EA), eV:	-8.59(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NC3=C(C=C(S3)C4=CC=CC=C4)C(=O)N2)C5=CC=C(C=C5)C(=O)OC

DOS

IR

Vibrations