Geometry & MOs

Info

ID:	194814
PubChem CID:	78593160
Reduced:	O4N5C21H28 (1)
Stoich.:	A4B5C21D28 (1)
Weight, g/mol:	310.238219
ΔH_f, kcal/mol:	-126.24
Dipole, Da:	5.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759842
Charge, e:	1

Chem-info

IUPAC name:

[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(1-hydroxybutan-2-yl)azanium

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)[O-])NC(=O)N1CCN2C1=NC3=CC=CC=C32

DOS

IR

Vibrations