Geometry & MOs

Info

ID:	448999
PubChem CID:	135295076
Reduced:	ON3C26H27 (1)
Stoich.:	AB3C26D27 (1)
Weight, g/mol:	501.139213
ΔH_f, kcal/mol:	60.11
Dipole, Da:	3.48
IP(EA), eV:	-8.57(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide

Drug info:

PubChemData

Smile

CC1=CCC(C=C1)C2=CN(C3=C2N=CC(=C3)/C(=C(\C)/O)/C(=C)C)CC4=CC=CC=N4

DOS

IR

Vibrations