Geometry & MOs

Info

ID:	252895
PubChem CID:	103114812
Reduced:	N2O4C13H20 (1)
Stoich.:	A2B4C13D20 (1)
Weight, g/mol:	289.142641
ΔH_f, kcal/mol:	-86.83
Dipole, Da:	7.46
IP(EA), eV:	-9.62(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methoxypropyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCOCC(CNCC1=C(C(=CC=C1)[N+](=O)[O-])C)O

DOS

IR

Vibrations