Geometry & MOs

Info

ID:	63450
PubChem CID:	26758366
Reduced:	SN5O6H21C22 (1)
Stoich.:	AB5C6D21E22 (1)
Weight, g/mol:	333.11765
ΔH_f, kcal/mol:	-75.81
Dipole, Da:	9.08
IP(EA), eV:	-8.97(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations