Geometry & MOs

Info

ID:	174648
PubChem CID:	75800622
Reduced:	N2O2C8H17 (1)
Stoich.:	A2B2C8D17 (1)
Weight, g/mol:	359.197082
ΔH_f, kcal/mol:	-69.52
Dipole, Da:	2.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752969
Charge, e:	1

Chem-info

IUPAC name:

[4-[3-(azepan-1-ium-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl] 2-methylpropanoate

Drug info:

PubChemData

Smile

CCOC(=O)CC1C[NH2+]CCN1

DOS

IR

Vibrations