Geometry & MOs

Info

ID:	314688
PubChem CID:	126622727
Reduced:	Cl2N2O5H24C26 (1)
Stoich.:	A2B2C5D24E26 (1)
Weight, g/mol:	513.098402
ΔH_f, kcal/mol:	-91.09
Dipole, Da:	4.92
IP(EA), eV:	-9.39(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate

Drug info:

PubChemData

Smile

C1COCCC1CNC2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)(C4=CC=C(C=C4)Cl)C(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations