Geometry & MOs

Info

ID:	83732
PubChem CID:	49860735
Reduced:	ClOSN2C22H31 (1)
Stoich.:	ABCD2E22F31 (1)
Weight, g/mol:	351.117211
ΔH_f, kcal/mol:	-83.94
Dipole, Da:	3.38
IP(EA), eV:	-8.57(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-diazepan-1-yl-[(3R)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-3-yl]methanone;hydrochloride

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC(CC1)NC(=O)[C@H]2CC3=C(CN2)SC4=CC=CC=C34.Cl

DOS

IR

Vibrations