Geometry & MOs

Info

ID:	317883
PubChem CID:	126647121
Reduced:	O5N6C27H31 (1)
Stoich.:	A5B6C27D31 (1)
Weight, g/mol:	370.178024
ΔH_f, kcal/mol:	-19.49
Dipole, Da:	39.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.974475
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)N(C)C)NC(=O)[O-]

DOS

IR

Vibrations