Geometry & MOs

Info

ID:	446939
PubChem CID:	135278988
Reduced:	SN2O2C16H17 (1)
Stoich.:	AB2C2D16E17 (1)
Weight, g/mol:	369.163674
ΔH_f, kcal/mol:	11.1
Dipole, Da:	1.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.105239
Charge, e:	1

Chem-info

IUPAC name:

4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CNC2=[N+]1OC)C3=C(C=CC(=C3)SC)O

DOS

IR

Vibrations