Geometry & MOs

Info

ID:	313841
PubChem CID:	126618208
Reduced:	SN2O6C22H26 (1)
Stoich.:	AB2C6D22E26 (1)
Weight, g/mol:	446.151158
ΔH_f, kcal/mol:	-184.65
Dipole, Da:	6.1
IP(EA), eV:	-8.88(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[[1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)/C(=C\C1=CC2=C(N=C1)N(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)/C(=O)O

DOS

IR

Vibrations