Geometry & MOs

Info

ID:	165021
PubChem CID:	74486344
Reduced:	ON2S3C13H17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	440.200788
ΔH_f, kcal/mol:	17.11
Dipole, Da:	6.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.389157
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C=C2C(=O)N(C(=S)S2)CC[NH+](C)C

DOS

IR

Vibrations