Geometry & MOs

Info

ID:	36699
PubChem CID:	8011405
Reduced:	BrN2O3C13H17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	419.173273
ΔH_f, kcal/mol:	-78.86
Dipole, Da:	4.82
IP(EA), eV:	-9.21(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Br)/C=N\NC(=O)C)OC

DOS

IR

Vibrations