Geometry & MOs

Info

ID:	135443
PubChem CID:	51871555
Reduced:	O2N4C24H31 (1)
Stoich.:	A2B4C24D31 (1)
Weight, g/mol:	400.236208
ΔH_f, kcal/mol:	-6.72
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.083051
Charge, e:	0

Chem-info

IUPAC name:

[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]-[4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone

Drug info:

PubChemData

Smile

C=CCC1=C(C(=CC=C1)C[NH+]2[C@H]3CC[C@@H]2C4=CN=C(N=C4C3)N5CCC[C@@H](C5)O)O

DOS

IR

Vibrations