Geometry & MOs

Info

ID:	41862
PubChem CID:	8147369
Reduced:	OS2N3H22C23 (1)
Stoich.:	AB2C3D22E23 (1)
Weight, g/mol:	338.233134
ΔH_f, kcal/mol:	80.63
Dipole, Da:	7.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815595
Charge, e:	1

Chem-info

IUPAC name:

[(2R)-2-ethylhexyl]-[(2R)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]azanium

Drug info:

PubChemData

Smile

C1CC1[C@H]2C3=C(CC[NH+]2CC4=NC5=C(C=C(S5)C6=CC=CC=C6)C(=O)N4)SC=C3

DOS

IR

Vibrations