Geometry & MOs

Info

ID:	139225
PubChem CID:	52494587
Reduced:	O3N5C20H28 (1)
Stoich.:	A3B5C20D28 (1)
Weight, g/mol:	402.263091
ΔH_f, kcal/mol:	-80.95
Dipole, Da:	6.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.999398
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)NC(=O)N)NC(=O)NC[C@@H](C2=CC=CO2)[NH+]3CCCC3

DOS

IR

Vibrations