Geometry & MOs

Info

ID:	131890
PubChem CID:	51274971
Reduced:	SN2O3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	386.166414
ΔH_f, kcal/mol:	-14.77
Dipole, Da:	7.31
IP(EA), eV:	-8.99(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1CCN(C2=CC=CC=C2S1)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations