Geometry & MOs

Info

ID:	88687
PubChem CID:	49956069
Reduced:	NCl2O2H18C19 (1)
Stoich.:	AB2C2D18E19 (1)
Weight, g/mol:	409.09551
ΔH_f, kcal/mol:	55.66
Dipole, Da:	1.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.828182
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)COC2=CC=CC(=C2)CNCC3=CC=CO3)Cl.[Cl-]

DOS

IR

Vibrations