Geometry & MOs

Info

ID:	229278
PubChem CID:	87567311
Reduced:	ON3C16H20 (4)
Stoich.:	AB3C16D20 (4)
Weight, g/mol:	242.103335
ΔH_f, kcal/mol:	48.91
Dipole, Da:	7.45
IP(EA), eV:	-8.33(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(tert-butylamino)-2-nitrobutane-1,3-diol;hydrochloride

Drug info:

Smile

C[C@@H](C1=CC=C(C=C1)OC)N(CC2=C(N3C(=N2)C=CC=C3N4CCN(CC4)C)CO)[C@H]5CCCC6=C5N=CC=C6.C[C@@H](C1=CC=C(C=C1)OC)N(CC2=C(N3C(=N2)C=CC=C3N4CCN(CC4)C)CO)[C@H]5CCCC6=C5N=CC=C6

DOS

IR

Vibrations