Geometry & MOs

Info

ID:	12090
PubChem CID:	129961
Reduced:	OSN3C25H34 (1)
Stoich.:	ABC3D25E34 (1)
Weight, g/mol:	424.242259
ΔH_f, kcal/mol:	23.92
Dipole, Da:	1.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750856
Charge, e:	1

Chem-info

IUPAC name:

(2S)-3-[(4-butyl-4-methylpiperazin-4-ium-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

Drug info:

PubChemData

Smile

CCCC[N+]1(CCN(CC1)CC2[C@H](SC3=CC=CC=C3NC2=O)C4=CC=CC=C4)C

DOS

IR

Vibrations