Geometry & MOs

Info

ID:	287799
PubChem CID:	104294694
Reduced:	BrOF2N2H11C12 (1)
Stoich.:	ABC2D2E11F12 (1)
Weight, g/mol:	294.15437
ΔH_f, kcal/mol:	-77.19
Dipole, Da:	2.8
IP(EA), eV:	-9.76(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluoro-5-methylbenzamide

Drug info:

PubChemData

Smile

CCC(C1=NN=C(O1)C2=C(C=C(C(=C2)C)F)F)Br

DOS

IR

Vibrations