Geometry & MOs

Info

ID:	137289
PubChem CID:	52184340
Reduced:	ClO3N5H16C20 (1)
Stoich.:	AB3C5D16E20 (1)
Weight, g/mol:	384.179755
ΔH_f, kcal/mol:	35.06
Dipole, Da:	5.42
IP(EA), eV:	-9.94(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(2,3-dimethylphenoxy)-1-[4-(6-nitropyridin-3-yl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=NO1)C2=CN=CC=C2)OC(=O)C3=CN(N=C3)CC4=CC=CC=C4Cl

DOS

IR

Vibrations