Geometry & MOs

Info

ID:	297828
PubChem CID:	117633199
Reduced:	BrON2C12H17 (1)
Stoich.:	ABC2D12E17 (1)
Weight, g/mol:	237.152892
ΔH_f, kcal/mol:	-22.94
Dipole, Da:	2.77
IP(EA), eV:	-9.2(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(2-fluoro-4-methylphenyl)-4-(propan-2-ylamino)butan-2-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations