Geometry & MOs

Info

ID:	234283
PubChem CID:	92298093
Reduced:	NSO3H17C20 (1)
Stoich.:	ABC3D17E20 (1)
Weight, g/mol:	414.088557
ΔH_f, kcal/mol:	-57.19
Dipole, Da:	3.37
IP(EA), eV:	-8.42(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] methanesulfonate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C=C(S2)C3=CC=C(C=C3)NC(=O)[C@H]4C[C@H]4C(=O)O

DOS

IR

Vibrations