Geometry & MOs

Info

ID:	192174
PubChem CID:	78236463
Reduced:	SN4O4C16H22 (1)
Stoich.:	AB4C4D16E22 (1)
Weight, g/mol:	351.125277
ΔH_f, kcal/mol:	-94.24
Dipole, Da:	5.93
IP(EA), eV:	-9.46(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CCC1C(NC(NC1=O)SCC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C)C

DOS

IR

Vibrations