Geometry & MOs

Info

ID:	298564
PubChem CID:	117651128
Reduced:	PF3N3O9C21H24 (1)
Stoich.:	AB3C3D9E21F24 (1)
Weight, g/mol:	234.980299
ΔH_f, kcal/mol:	-483.55
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808362
Charge, e:	0

Chem-info

IUPAC name:

1,3-dichloro-5-ethoxy-2-nitrobenzene

Drug info:

PubChemData

Smile

CC(C(=O)OCC(F)F)N(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)[P+](=O)OC3=CC=CC=C3

DOS

IR

Vibrations