Geometry & MOs

Info

ID:	292884
PubChem CID:	117362351
Reduced:	ON2C6H6 (2)
Stoich.:	AB2C6D6 (2)
Weight, g/mol:	244.040545
ΔH_f, kcal/mol:	42.65
Dipole, Da:	3.53
IP(EA), eV:	-9.23(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methoxy-4-methyl-2-methylsulfonylbenzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OC)C#N)C2=NOC(=N2)CN

DOS

IR

Vibrations