Geometry & MOs

Info

ID:	88688
PubChem CID:	49956086
Reduced:	ClN2O4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	509.163195
ΔH_f, kcal/mol:	-61.18
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.278607
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=C(C(N(C3=CC=CC=C3N2)C(=O)C4=CC=CO4)C5=CC=CO5)C(=O)C1.[Cl-]

DOS

IR

Vibrations