Geometry & MOs

Info

ID:	84788
PubChem CID:	49869872
Reduced:	BrN4O14C46H75 (1)
Stoich.:	AB4C14D46E75 (1)
Weight, g/mol:	223.045628
ΔH_f, kcal/mol:	-635.17
Dipole, Da:	4.96
IP(EA), eV:	-8.76(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one

Drug info:

Smile

CC[C@@H]1[C@@]2([C@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)NNC4=CC(=CC=C4)Br)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)C)OC(=O)O2)C

DOS

IR

Vibrations