Geometry & MOs

Info

ID:	44207
PubChem CID:	10502023
Reduced:	O6H20C25 (1)
Stoich.:	A6B20C25 (1)
Weight, g/mol:	416.148455
ΔH_f, kcal/mol:	-135.77
Dipole, Da:	5.49
IP(EA), eV:	-8.98(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[N'-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]phenyl] acetate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C(=O)/C(=C(/C2=CC3=C(C=C2)OCO3)\C(=O)O)/CC4=CC=CC=C4

DOS

IR

Vibrations