Geometry & MOs

Info

ID:	378728
PubChem CID:	134224823
Reduced:	O3N7C43H85 (1)
Stoich.:	A3B7C43D85 (1)
Weight, g/mol:	355.110296
ΔH_f, kcal/mol:	-144.35
Dipole, Da:	4.02
IP(EA), eV:	-8.84(0.67)
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-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile

Drug info:

PubChemData

Smile

CCC(CCCCCCC(C1CC(N(C(C1)(C)C)OC)(C)C)/C(=N/C(=N)N(C)C2CC(N(C(C2)(C)C)OC)(C)C)/N)C3CC(N(C(C3)(C)C)OC)(C)C

DOS

IR

Vibrations