Geometry & MOs

Info

ID:	308855
PubChem CID:	126522938
Reduced:	N2O6C27H38 (1)
Stoich.:	A2B6C27D38 (1)
Weight, g/mol:	414.106294
ΔH_f, kcal/mol:	-267.48
Dipole, Da:	2.77
IP(EA), eV:	-8.8(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-4-(5-fluorothiophen-2-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2-dihydroindazol-3-ylidene]pyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(C2=C(N1C(=O)O)C=C(C(=C2)OC)CCO)[C@H]3CCC[C@H](C3)NC(=O)[C@@H]4CCCO4

DOS

IR

Vibrations