Geometry & MOs

Info

ID:	233591
PubChem CID:	91145544
Reduced:	O5N6C31H39 (1)
Stoich.:	A5B6C31D39 (1)
Weight, g/mol:	411.078457
ΔH_f, kcal/mol:	-136.02
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771473
Charge, e:	0

Chem-info

IUPAC name:

1-(5-chloropyridin-2-yl)-4-[[ethoxy(ethyl)phosphoryl]oxymethylsulfonyl]piperazine

Drug info:

PubChemData

Smile

CC(C)[C@@H]([C@@H]1CC2=CC=CC=C2N1C(=O)[C@H](C(C)C)NC(=O)C3=CN=CC=C3)C(=O)C4=[N+](N=C(O4)C(C)(C)C)C(=O)N

DOS

IR

Vibrations