Geometry & MOs

Info

ID:	41543
PubChem CID:	8146215
Reduced:	NOC6H8 (2)
Stoich.:	ABC6D8 (2)
Weight, g/mol:	376.180721
ΔH_f, kcal/mol:	-9.05
Dipole, Da:	8.86
IP(EA), eV:	-8.86(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2CCCCC2)[N+](=O)[O-]

DOS

IR

Vibrations