Geometry & MOs

Info

ID:	378872
PubChem CID:	134224974
Reduced:	S2O3N6H22C23 (1)
Stoich.:	A2B3C6D22E23 (1)
Weight, g/mol:	373.120861
ΔH_f, kcal/mol:	25.63
Dipole, Da:	2.68
IP(EA), eV:	-8.73(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1,1-dioxo-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]thian-4-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)N2C=C(C3=C2N=CC=C3)C4=NC=CC(=N4)NC5(CN(C5)SC)C(=O)O

DOS

IR

Vibrations