Geometry & MOs

Info

ID:	148697
PubChem CID:	53788366
Reduced:	S2N4O4C25H30 (1)
Stoich.:	A2B4C4D25E30 (1)
Weight, g/mol:	226.119166
ΔH_f, kcal/mol:	-107.86
Dipole, Da:	4.55
IP(EA), eV:	-8.72(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-methyl-2-(nitrosomethyl)imidazol-3-ium-1-yl]methyl butanoate

Drug info:

PubChemData

Smile

CSCC[C@@H](C(=O)O)NC(=O)COC1=C(C=CC(=N1)C2=CC=CC3=CC=CC=C32)NCC(CS)N

DOS

IR

Vibrations