Geometry & MOs

Info

ID:	134657
PubChem CID:	51735392
Reduced:	ClN3O5C24H25 (1)
Stoich.:	AB3C5D24E25 (1)
Weight, g/mol:	515.101476
ΔH_f, kcal/mol:	-71.02
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023882
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)-2-hydroxy-5-nitrobenzamide

Drug info:

PubChemData

Smile

C/C=C\[C@@H](C(=O)NC1CCCCC1)N(C2=CC(=CC=C2)Cl)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])[O-]

DOS

IR

Vibrations