Geometry & MOs

Info

ID:	152072
PubChem CID:	56310924
Reduced:	N3O4C24H31 (1)
Stoich.:	A3B4C24D31 (1)
Weight, g/mol:	492.259737
ΔH_f, kcal/mol:	-130.19
Dipole, Da:	3.59
IP(EA), eV:	-8.34(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NCC2=CC(=CC=C2)OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations