Geometry & MOs

Info

ID:	308809
PubChem CID:	126522750
Reduced:	PN4O9C14H28 (1)
Stoich.:	AB4C9D14E28 (1)
Weight, g/mol:	393.104817
ΔH_f, kcal/mol:	-436.14
Dipole, Da:	8.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833464
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(5-pyridin-2-yl-1,2-dihydroindazol-3-ylidene)-4-thiophen-2-ylpyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

C[N+](C)(C)CCO.C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

DOS

IR

Vibrations