Geometry & MOs

Info

ID:	344576
PubChem CID:	127268160
Reduced:	O2N5C22H27 (1)
Stoich.:	A2B5C22D27 (1)
Weight, g/mol:	379.237211
ΔH_f, kcal/mol:	-6.51
Dipole, Da:	4.62
IP(EA), eV:	-8.9(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(2-methylphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2CCN(C2)CC(=O)N3CCN(CC3)C4=C(N=C(O4)C)C#N

DOS

IR

Vibrations