Geometry & MOs

Info

ID:	153237
PubChem CID:	56312400
Reduced:	N3O3C21H25 (1)
Stoich.:	A3B3C21D25 (1)
Weight, g/mol:	476.264822
ΔH_f, kcal/mol:	-19.86
Dipole, Da:	2.71
IP(EA), eV:	-9.16(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-methylphenyl)-1-[4-[2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC3=C(C(=CC=C3)[N+](=O)[O-])C

DOS

IR

Vibrations