Geometry & MOs

Info

ID:	313859
PubChem CID:	126618232
Reduced:	SN3O6C20H21 (1)
Stoich.:	AB3C6D20E21 (1)
Weight, g/mol:	431.115107
ΔH_f, kcal/mol:	-116.99
Dipole, Da:	3.54
IP(EA), eV:	-9.19(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C=C/C1=CC2=C(N=C1)N(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations