Geometry & MOs

Info

ID:	165510
PubChem CID:	74559725
Reduced:	O4N5C23H28 (1)
Stoich.:	A4B5C23D28 (1)
Weight, g/mol:	516.12464
ΔH_f, kcal/mol:	-45.14
Dipole, Da:	10.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.947342
Charge, e:	1

Chem-info

IUPAC name:

N-[[5-bromo-1-[(4-methylpiperazin-4-ium-1-yl)methyl]-2-oxoindol-3-ylidene]amino]-3,4-dimethoxybenzamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CN2C3=CC=CC=C3C(=NNC(=O)C4=CC(=C(C=C4)OC)OC)C2=O

DOS

IR

Vibrations