Geometry & MOs

Info

ID:	137168
PubChem CID:	52165201
Reduced:	N4O4C19H29 (1)
Stoich.:	A4B4C19D29 (1)
Weight, g/mol:	445.188067
ΔH_f, kcal/mol:	-139.52
Dipole, Da:	13.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774461
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-morpholin-4-ylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CC2=NC(=NC=C2C(=O)OC)N3CCCC3

DOS

IR

Vibrations