Geometry & MOs

Info

ID:	165072
PubChem CID:	74494825
Reduced:	ClBr2N3O5H9C15 (1)
Stoich.:	AB2C3D5E9F15 (1)
Weight, g/mol:	374.171596
ΔH_f, kcal/mol:	-12.57
Dipole, Da:	5.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.213026
Charge, e:	1

Chem-info

IUPAC name:

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Br)OCC(=O)NN=CC2=C(C(=CC(=C2)[N+](=O)[O-])Br)[O-]

DOS

IR

Vibrations