Geometry & MOs

Info

ID:	152745
PubChem CID:	56311804
Reduced:	SN2O3C18H22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	463.269573
ΔH_f, kcal/mol:	-9.28
Dipole, Da:	5.73
IP(EA), eV:	-8.73(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2CCN(CC2)CC3=CSC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations