Geometry & MOs

Info

ID:	44563
PubChem CID:	10504085
Reduced:	O3N4C27H30 (1)
Stoich.:	A3B4C27D30 (1)
Weight, g/mol:	458.187543
ΔH_f, kcal/mol:	23.6
Dipole, Da:	11.63
IP(EA), eV:	-8.64(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate

Drug info:

PubChemData

Smile

C1=CC(=O)C=CC1=CNCCN(CCNC=C2C=CC(=O)C=C2)CCNC=C3C=CC(=O)C=C3

DOS

IR

Vibrations