Geometry & MOs

Info

ID:	88689
PubChem CID:	49956091
Reduced:	ClN2O3H26C31 (1)
Stoich.:	AB2C3D26E31 (1)
Weight, g/mol:	525.15811
ΔH_f, kcal/mol:	22.4
Dipole, Da:	8.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750180
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)N2C(C3=C(CC(CC3=O)C4=CC=CO4)NC5=CC=CC=C52)C6=CC=CC=C6.[Cl-]

DOS

IR

Vibrations