Geometry & MOs

Info

ID:	224728
PubChem CID:	85349051
Reduced:	ON2C14H18 (1)
Stoich.:	AB2C14D18 (1)
Weight, g/mol:	231.083019
ΔH_f, kcal/mol:	17.58
Dipole, Da:	2.19
IP(EA), eV:	-9.41(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-4-methylsulfanyl-2,3,3a,4-tetrahydroindole-5,6-dicarbonitrile

Drug info:

PubChemData

Smile

CCCC(CCC1=CC=CC=C1)C(=O)C=[N+]=[N-]

DOS

IR

Vibrations