Geometry & MOs

Info

ID:	133268
PubChem CID:	51501165
Reduced:	N2O2C23H35 (1)
Stoich.:	A2B2C23D35 (1)
Weight, g/mol:	370.201833
ΔH_f, kcal/mol:	-80.47
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765390
Charge, e:	1

Chem-info

IUPAC name:

1-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-(2-methoxyphenyl)piperidin-1-ium-4-ol

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)C[C@H](C2=CC3=C(C=C2)N(CCC3)C(=O)C4CCCC4)O

DOS

IR

Vibrations