Geometry & MOs

Info

ID:	194822
PubChem CID:	78593472
Reduced:	Cl2O3N5C17H18 (1)
Stoich.:	A2B3C5D17E18 (1)
Weight, g/mol:	388.05696
ΔH_f, kcal/mol:	-80.66
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877476
Charge, e:	-1

Chem-info

IUPAC name:

4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)NC(=O)C[N+]2=C(N=C3C2C(=O)N(C(=O)N3C)C)Cl)C

DOS

IR

Vibrations