Geometry & MOs

Info

ID:	165605
PubChem CID:	74575168
Reduced:	N3O5C24H30 (1)
Stoich.:	A3B5C24D30 (1)
Weight, g/mol:	464.06435
ΔH_f, kcal/mol:	-114.1
Dipole, Da:	7.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752279
Charge, e:	1

Chem-info

IUPAC name:

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylpiperazin-4-ium-1-yl)methyl]indol-2-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations