Geometry & MOs

Info

ID:	237386
PubChem CID:	92719017
Reduced:	N3O6C22H27 (1)
Stoich.:	A3B6C22D27 (1)
Weight, g/mol:	429.189986
ΔH_f, kcal/mol:	-161.39
Dipole, Da:	9.26
IP(EA), eV:	-9.2(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

Drug info:

PubChemData

Smile

CCC[C@H](C1=CC=CC=C1)NC(=O)[C@H](C)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCCO

DOS

IR

Vibrations