Geometry & MOs

Info

ID:	32789
PubChem CID:	7848454
Reduced:	NSCl2O4C18H19 (1)
Stoich.:	ABC2D4E18F19 (1)
Weight, g/mol:	405.043771
ΔH_f, kcal/mol:	-149.98
Dipole, Da:	5.65
IP(EA), eV:	-9.12(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1[C@@H]2CCS(=O)(=O)C2)C)C(=O)COC3=CC(=CC(=C3)Cl)Cl

DOS

IR

Vibrations