Geometry & MOs

Info

ID:	404539
PubChem CID:	135066697
Reduced:	NSO4H11C13 (1)
Stoich.:	ABC4D11E13 (1)
Weight, g/mol:	403.168462
ΔH_f, kcal/mol:	-97.61
Dipole, Da:	4.27
IP(EA), eV:	-9.29(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-methyl-6-(4-phenoxyphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=NC=C1C(=O)OC)C2=CSC=C2

DOS

IR

Vibrations