Geometry & MOs

Info

ID:	134052
PubChem CID:	51633296
Reduced:	O2N5C26H44 (1)
Stoich.:	A2B5C26D44 (1)
Weight, g/mol:	354.241962
ΔH_f, kcal/mol:	-50.96
Dipole, Da:	4.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755041
Charge, e:	0

Chem-info

IUPAC name:

4-[(3S)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]morpholine

Drug info:

PubChemData

Smile

CN1C2=C(C[C@H](CC2)[NH2+]CC3(CCCCCC3)N4CCOCC4)C(=N1)C(=O)N5CCCCC5

DOS

IR

Vibrations