Geometry & MOs

Info

ID:	174903
PubChem CID:	75828165
Reduced:	NSO7C19H21 (1)
Stoich.:	ABC7D19E21 (1)
Weight, g/mol:	398.122634
ΔH_f, kcal/mol:	-204.24
Dipole, Da:	2.7
IP(EA), eV:	-8.28(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[2-hydroxy-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propoxy]benzoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC(=CS1)COC(=O)C=CC2=CC(=C(C=C2OC)OC)OC

DOS

IR

Vibrations