Geometry & MOs

Info

ID:	309095
PubChem CID:	126536745
Reduced:	N2H28C45 (1)
Stoich.:	A2B28C45 (1)
Weight, g/mol:	441.219846
ΔH_f, kcal/mol:	223.52
Dipole, Da:	5.08
IP(EA), eV:	-8.78(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-hydroxy-4-methylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC4=C3C=CC=N4)C5=C6C7=CC=CC=C7C8(C6=CC=C5)C9=CC=CC=C9C1=CC=CC=C81

DOS

IR

Vibrations