Geometry & MOs

Info

ID:	165825
PubChem CID:	74602563
Reduced:	N3O3C28H32 (1)
Stoich.:	A3B3C28D32 (1)
Weight, g/mol:	319.108959
ΔH_f, kcal/mol:	-41.71
Dipole, Da:	2.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128087
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-(tert-butylazaniumyl)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] sulfate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)C(C2=CC=CC=C2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C

DOS

IR

Vibrations