Geometry & MOs

Info

ID:	36828
PubChem CID:	8013383
Reduced:	NCl2O6H13C17 (1)
Stoich.:	AB2C6D13E17 (1)
Weight, g/mol:	413.183838
ΔH_f, kcal/mol:	-147.36
Dipole, Da:	6.71
IP(EA), eV:	-9.84(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,4,5-trimethoxybenzoate

Drug info:

PubChemData

Smile

C1C2=C(C(=CC(=C2)[N+](=O)[O-])COC(=O)CC3=C(C=CC=C3Cl)Cl)OCO1

DOS

IR

Vibrations