Geometry & MOs

Info

ID:	426606
PubChem CID:	135151857
Reduced:	BrF2O2N3C13H16 (1)
Stoich.:	AB2C2D3E13F16 (1)
Weight, g/mol:	430.189257
ΔH_f, kcal/mol:	-83.81
Dipole, Da:	4.95
IP(EA), eV:	-9.31(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]pyran-4-one

Drug info:

PubChemData

Smile

CC(C)CN(C1CC(C1)(F)F)C2=C(C=C(C=N2)Br)[N+](=O)[O-]

DOS

IR

Vibrations