Geometry & MOs

Info

ID:	414590
PubChem CID:	135087549
Reduced:	N3O3C20H23 (1)
Stoich.:	A3B3C20D23 (1)
Weight, g/mol:	364.178693
ΔH_f, kcal/mol:	-80.5
Dipole, Da:	2.98
IP(EA), eV:	-8.33(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1C3(CCN(CC3)C4=C(C=CC=N4)C(=O)N)OCC2

DOS

IR

Vibrations