Geometry & MOs

Info

ID:	197972
PubChem CID:	79024420
Reduced:	ON3C13H17 (1)
Stoich.:	AB3C13D17 (1)
Weight, g/mol:	258.093519
ΔH_f, kcal/mol:	-8.89
Dipole, Da:	4.92
IP(EA), eV:	-9.92(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbutanamide

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)NC(C)C1=CC=C(C=C1)C#N)N

DOS

IR

Vibrations