Geometry & MOs

Info

ID:	137346
PubChem CID:	52194079
Reduced:	O6C18H29 (1)
Stoich.:	A6B18C29 (1)
Weight, g/mol:	355.200825
ΔH_f, kcal/mol:	-264.3
Dipole, Da:	4.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.898309
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-methylphenoxy)ethyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea

Drug info:

PubChemData

Smile

CCCCC[C@@H](/C=C/[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O)O)C/C=C\CC(=O)[O-])O

DOS

IR

Vibrations