Geometry & MOs

Info

ID:	165845
PubChem CID:	74604226
Reduced:	NO3H12C13 (2)
Stoich.:	AB3C12D13 (2)
Weight, g/mol:	199.157229
ΔH_f, kcal/mol:	-110.85
Dipole, Da:	4.68
IP(EA), eV:	-8.71(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-ium-1-yl)-2-methylbutanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CO3)C(=O)COC(=O)C=CC4=CC=CC=C4OC

DOS

IR

Vibrations