Geometry & MOs

Info

ID:	313857
PubChem CID:	126618230
Reduced:	ClSO5N7C26H36 (1)
Stoich.:	ABC5D7E26F36 (1)
Weight, g/mol:	431.115107
ΔH_f, kcal/mol:	-128.06
Dipole, Da:	8.9
IP(EA), eV:	-8.11(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-3,3-dimethyl-2-[[1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]butanoic acid

Drug info:

PubChemData

Smile

CN(C)C1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=C(C(=N3)OC4CCN(C4)S(=O)(=O)C)Cl)OC

DOS

IR

Vibrations