Geometry & MOs

Info

ID:	41844
PubChem CID:	8147269
Reduced:	NO3C21H21 (1)
Stoich.:	AB3C21D21 (1)
Weight, g/mol:	386.068491
ΔH_f, kcal/mol:	-31.15
Dipole, Da:	5.25
IP(EA), eV:	-8.9(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methoxyphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC=C1OCC)/C=C(\C#N)/C(=O)C2=CC=CC=C2

DOS

IR

Vibrations