Geometry & MOs

Info

ID:	135904
PubChem CID:	51955936
Reduced:	O2N4C20H23 (1)
Stoich.:	A2B4C20D23 (1)
Weight, g/mol:	299.139567
ΔH_f, kcal/mol:	-4.02
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063860
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[2-(propan-2-ylamino)pyridin-1-ium-1-carbonyl]benzoate

Drug info:

PubChemData

Smile

CC(C)NC1=CC=CC=[N+]1C(=O)C2=NN(C(=O)CC2)CC3=CC=CC=C3

DOS

IR

Vibrations