Geometry & MOs

Info

ID:	230335
PubChem CID:	87570671
Reduced:	PN4O11H18C26 (1)
Stoich.:	AB4C11D18E26 (1)
Weight, g/mol:	283.087829
ΔH_f, kcal/mol:	-56.26
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765246
Charge, e:	0

Chem-info

IUPAC name:

(6-oxopiperidin-3-yl)methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(C2=CC=C(C=C2)[N+](=O)[O-])O[P+](=O)OC(C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations