Geometry & MOs

Info

ID:	41035
PubChem CID:	8145152
Reduced:	BrO2N3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	333.15628
ΔH_f, kcal/mol:	-8.24
Dipole, Da:	2.78
IP(EA), eV:	-9.5(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(6-nitroindazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

C/C(=N/NC(=O)C1=CC=C(C=C1)Br)/CC(=O)N(C)C2=CC=CC=C2

DOS

IR

Vibrations