Geometry & MOs

Info

ID:	313054
PubChem CID:	126611089
Reduced:	O2F3N4C18H21 (1)
Stoich.:	A2B3C4D18E21 (1)
Weight, g/mol:	412.172225
ΔH_f, kcal/mol:	-197.8
Dipole, Da:	9.38
IP(EA), eV:	-9.29(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

C[C@@H]1N(C[C@H](O1)C(=O)NC2CCNCC2)C3=CC(=C(C=C3)C#N)C(F)(F)F

DOS

IR

Vibrations