Geometry & MOs

Info

ID:	82070
PubChem CID:	49855557
Reduced:	ON3C9H13 (2)
Stoich.:	AB3C9D13 (2)
Weight, g/mol:	242.153147
ΔH_f, kcal/mol:	-39.97
Dipole, Da:	4.33
IP(EA), eV:	-8.41(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CC[C@@H](C4)O

DOS

IR

Vibrations