Geometry & MOs

Info

ID:	313831
PubChem CID:	126618190
Reduced:	SN2O6C28H34 (1)
Stoich.:	AB2C6D28E34 (1)
Weight, g/mol:	430.107282
ΔH_f, kcal/mol:	-219.5
Dipole, Da:	2.63
IP(EA), eV:	-8.9(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C=C/CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=C2N=CC(=C3)/C=C/C(=O)OC(C)(C)C

DOS

IR

Vibrations