Geometry & MOs

Info

ID:	433305
PubChem CID:	135173442
Reduced:	S2N8O9C51H54 (1)
Stoich.:	A2B8C9D51E54 (1)
Weight, g/mol:	321.241627
ΔH_f, kcal/mol:	-212.68
Dipole, Da:	2.59
IP(EA), eV:	-9.29(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(5-ethoxypyridin-2-yl)piperazin-1-yl]-2,4-dimethylpentan-2-ol

Drug info:

Smile

CC1=NOC(=C1)[C@@H](CC2=C(SC=N2)C3=CC=C(C=C3)CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)O)O)C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)C9=C(N=CS9)C)O

DOS

IR

Vibrations