Geometry & MOs

Info

ID:	298779
PubChem CID:	117656546
Reduced:	N3C14H21 (1)
Stoich.:	A3B14C21 (1)
Weight, g/mol:	455.206973
ΔH_f, kcal/mol:	47.47
Dipole, Da:	2.18
IP(EA), eV:	-8.27(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

piperazin-1-yl-[5-[[4-(4-prop-2-enoxypyridin-2-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone

Drug info:

PubChemData

Smile

CN1CCN(CC1)C(C2CC2)C3=CC=CC=N3

DOS

IR

Vibrations