Geometry & MOs

Info

ID:	387779
PubChem CID:	134986904
Reduced:	NO2C13H15 (1)
Stoich.:	AB2C13D15 (1)
Weight, g/mol:	248.061949
ΔH_f, kcal/mol:	-62.87
Dipole, Da:	1.6
IP(EA), eV:	-8.43(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile

Drug info:

PubChemData

Smile

CC(C)N1C=CC2=C(C1=O)C(=CC=C2)OC

DOS

IR

Vibrations