Geometry & MOs

Info

ID:	138279
PubChem CID:	52339112
Reduced:	O3N4C22H32 (1)
Stoich.:	A3B4C22D32 (1)
Weight, g/mol:	382.12772
ΔH_f, kcal/mol:	-110.53
Dipole, Da:	4.37
IP(EA), eV:	-8.66(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[(2R)-2-hydroxy-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2C(=C(NC(=O)N2)CN3CCN(CC3)CC(C)C)C(=O)OC

DOS

IR

Vibrations