Geometry & MOs

Info

ID:	407925
PubChem CID:	135080680
Reduced:	NC7O7H13 (1)
Stoich.:	AB7C7D13 (1)
Weight, g/mol:	229.071448
ΔH_f, kcal/mol:	-246.95
Dipole, Da:	2.44
IP(EA), eV:	-10.69(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile

Drug info:

PubChemData

Smile

C1[C@H]([C@H]([C@@H]([C@]([C@@H]1[N+](=O)[O-])(CO)O)O)O)O

DOS

IR

Vibrations