Geometry & MOs

Info

ID:	298776
PubChem CID:	117656535
Reduced:	N3O3C24H31 (1)
Stoich.:	A3B3C24D31 (1)
Weight, g/mol:	526.244087
ΔH_f, kcal/mol:	-98.19
Dipole, Da:	7.0
IP(EA), eV:	-8.58(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-[2-[[2-(piperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H]2C[C@H](CCC1C2)N3CCC(CC3)N4C5=CC=CC=C5N=C(C4=O)C(=O)O

DOS

IR

Vibrations