Geometry & MOs

Info

ID:	216602
PubChem CID:	85086485
Reduced:	N5O6C9H11 (1)
Stoich.:	A5B6C9D11 (1)
Weight, g/mol:	285.107319
ΔH_f, kcal/mol:	-131.08
Dipole, Da:	3.82
IP(EA), eV:	-10.19(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(8-hydroxy-7,8-dihydro-2H-triazolo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1=NC(=C(C(=N1)NC2C(C(C(O2)C=O)O)O)[N+](=O)[O-])N

DOS

IR

Vibrations