Geometry & MOs

Info

ID:	193467
PubChem CID:	78398715
Reduced:	ClOSN4H22C23 (1)
Stoich.:	ABCD4E22F23 (1)
Weight, g/mol:	454.185235
ΔH_f, kcal/mol:	73.08
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769191
Charge, e:	0

Chem-info

IUPAC name:

N'-[(3-nitro-2-oxo-6,7,8,9-tetrahydrodibenzofuran-1-ylidene)methyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-4-carbohydrazide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC(=O)C(=C2NC(=CS2)C3=CC=C(C=C3)Cl)C#N)C4=CC=CC=C4

DOS

IR

Vibrations