Geometry & MOs

Info

ID:	299425
PubChem CID:	117682949
Reduced:	N2P3O14C15H17 (1)
Stoich.:	A2B3C14D15E17 (1)
Weight, g/mol:	403.98692
ΔH_f, kcal/mol:	-637.42
Dipole, Da:	8.5
IP(EA), eV:	-8.97(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5R)-2-(hydroxymethyl)-5-(3-iodo-5-nitroindol-1-yl)oxolan-3-ol

Drug info:

PubChemData

Smile

C#CC1=CN(C2=C1C=C(C=C2)[N+](=O)[O-])[C@H]3CC([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

DOS

IR

Vibrations