Geometry & MOs

Info

ID:	446905
PubChem CID:	135278692
Reduced:	SN2O2C26H29 (1)
Stoich.:	AB2C2D26E29 (1)
Weight, g/mol:	447.170216
ΔH_f, kcal/mol:	18.14
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.221488
Charge, e:	1

Chem-info

IUPAC name:

N-[[5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-6-(oxan-4-yloxy)pyridin-3-yl]methyl]methanesulfonamide

Drug info:

PubChemData

Smile

CCSC1=CC(=C(C=C1)OC2=CC=C(C=C2)C(C)(C)C)C3=C4C=CNC4=[N+](C(=C3)C)O

DOS

IR

Vibrations