Geometry & MOs

Info

ID:	42304
PubChem CID:	8149415
Reduced:	OSN3C15H21 (1)
Stoich.:	ABC3D15E21 (1)
Weight, g/mol:	321.217818
ΔH_f, kcal/mol:	-38.09
Dipole, Da:	2.87
IP(EA), eV:	-8.55(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-cyanoethyl-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-(2-methylpropyl)azanium

Drug info:

PubChemData

Smile

CCN[C@@H](C)C1=NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)N1

DOS

IR

Vibrations