Geometry & MOs

Info

ID:	124068
PubChem CID:	50871749
Reduced:	SO3N4H18C25 (1)
Stoich.:	AB3C4D18E25 (1)
Weight, g/mol:	387.121906
ΔH_f, kcal/mol:	88.86
Dipole, Da:	5.46
IP(EA), eV:	-8.59(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=NC(=O)/C(=C\C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)[N+](=O)[O-])/S2

DOS

IR

Vibrations