Geometry & MOs

Info

ID:	146109
PubChem CID:	53637177
Reduced:	ClNO3C15H18 (1)
Stoich.:	ABC3D15E18 (1)
Weight, g/mol:	346.12772
ΔH_f, kcal/mol:	-92.31
Dipole, Da:	4.0
IP(EA), eV:	-8.06(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-methyl-1,3-dioxan-5-yl)-3-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCCC1=C(C(=C(O1)NC)C2=C(C(=CC=C2)Cl)OC)O

DOS

IR

Vibrations