Geometry & MOs

Info

ID:	67192
PubChem CID:	46506035
Reduced:	BrClO2N3H18C22 (1)
Stoich.:	ABC2D3E18F22 (1)
Weight, g/mol:	491.12634
ΔH_f, kcal/mol:	-5.0
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937081
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(C3=CC=CC=[N+]3CC2=O)C(=O)NC4=CC=C(C=C4)Cl)Br

DOS

IR

Vibrations