Geometry & MOs

Info

ID:	165439
PubChem CID:	74549043
Reduced:	ON6C22H29 (1)
Stoich.:	AB6C22D29 (1)
Weight, g/mol:	376.0773
ΔH_f, kcal/mol:	114.29
Dipole, Da:	6.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752376
Charge, e:	1

Chem-info

IUPAC name:

8-bromo-3-(2-piperazin-4-ium-1-ylethyl)-4aH-pyrimido[5,4-b]indol-4-one

Drug info:

PubChemData

Smile

C1CCC(C1)[NH+]2CCN(CC2)C(C3=CC=CC=C3)C4=NN=NN4CC5=CC=CO5

DOS

IR

Vibrations