Geometry & MOs

Info

ID:	29424
PubChem CID:	833704
Reduced:	ClNO4H10C17 (1)
Stoich.:	ABC4D10E17 (1)
Weight, g/mol:	342.169191
ΔH_f, kcal/mol:	-1.08
Dipole, Da:	5.56
IP(EA), eV:	-9.76(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dimethylphenyl)-5-[(4-methylpiperazin-1-yl)methylidene]-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@@H]([C@H]3[N+](=O)[O-])C4=CC=C(C=C4)Cl

DOS

IR

Vibrations