Geometry & MOs

Info

ID:	54707
PubChem CID:	17389135
Reduced:	N4O4H13C17 (2)
Stoich.:	A4B4C13D17 (2)
Weight, g/mol:	348.150764
ΔH_f, kcal/mol:	35.9
Dipole, Da:	16.69
IP(EA), eV:	-9.54(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-heptoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)N/N=C/C=N/NC(=O)/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/NC(=O)C4=CC=CC=C4

DOS

IR

Vibrations