Geometry & MOs

Info

ID:	352787
PubChem CID:	127283876
Reduced:	ON5C16H27 (1)
Stoich.:	AB5C16D27 (1)
Weight, g/mol:	371.177982
ΔH_f, kcal/mol:	-27.81
Dipole, Da:	2.13
IP(EA), eV:	-9.42(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1CCCCC1NC(=O)CN2CCCC(C2)N3C=NC=N3

DOS

IR

Vibrations