Geometry & MOs

Info

ID:	88671
PubChem CID:	49956040
Reduced:	OSCl2N2C18H21 (1)
Stoich.:	ABC2D2E18F21 (1)
Weight, g/mol:	505.098881
ΔH_f, kcal/mol:	17.76
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;chloride

Drug info:

PubChemData

Smile

CC1=C(SC=C1C(=O)N2CCN(CC2)CC3=CC(=CC=C3)Cl)C.[Cl-]

DOS

IR

Vibrations