Geometry & MOs

Info

ID:	318308
PubChem CID:	126650416
Reduced:	BrN2O6C26H29 (1)
Stoich.:	AB2C6D26E29 (1)
Weight, g/mol:	544.1209
ΔH_f, kcal/mol:	-236.08
Dipole, Da:	5.24
IP(EA), eV:	-9.58(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC[C@@H]([C@H](C1)COC2=CC3=C(CN(C3=O)C(=O)O)C=C2)C4=CC=C(C=C4)Br

DOS

IR

Vibrations