Geometry & MOs

Info

ID:	387344
PubChem CID:	134985018
Reduced:	BrNOH10C11 (2)
Stoich.:	ABCD10E11 (2)
Weight, g/mol:	398.114772
ΔH_f, kcal/mol:	72.74
Dipole, Da:	0.54
IP(EA), eV:	-8.45(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-methylsulfanyl-2-nitro-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate

Drug info:

PubChemData

Smile

C1[C@H]2[C@H]([C@H]([C@@H]1C3=CC=CC=C23)Br)N([N+](=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4Br)C6=CC=CC=C56)[O-]

DOS

IR

Vibrations