Geometry & MOs

Info

ID:	142645
PubChem CID:	53071238
Reduced:	ClN4O4C26H29 (1)
Stoich.:	AB4C4D26E29 (1)
Weight, g/mol:	472.05686
ΔH_f, kcal/mol:	-84.6
Dipole, Da:	4.66
IP(EA), eV:	-8.5(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C=CC(=N2)N3CCCC(C3)C(=O)NCC4=CC(=C(C=C4)OC)OC)Cl

DOS

IR

Vibrations