Geometry & MOs

Info

ID:	192069
PubChem CID:	78222050
Reduced:	O2N6H11C19 (1)
Stoich.:	A2B6C11D19 (1)
Weight, g/mol:	445.175004
ΔH_f, kcal/mol:	121.65
Dipole, Da:	3.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780484
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dioxo-1,2,4-triazinan-6-yl)-N-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)[N+]4=NC(=O)C5=CC=CC=C5C4=O

DOS

IR

Vibrations