Geometry & MOs

Info

ID:	265852
PubChem CID:	103554720
Reduced:	O3N4C12H18 (1)
Stoich.:	A3B4C12D18 (1)
Weight, g/mol:	245.047027
ΔH_f, kcal/mol:	-26.96
Dipole, Da:	10.01
IP(EA), eV:	-9.02(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC1=NC(=C(N1C)N2CCC(CC2)C(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations