Geometry & MOs

Info

ID:	447242
PubChem CID:	135281396
Reduced:	BrO2N3C22H24 (1)
Stoich.:	AB2C3D22E24 (1)
Weight, g/mol:	539.163014
ΔH_f, kcal/mol:	15.11
Dipole, Da:	4.7
IP(EA), eV:	-7.98(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-(2-hydroxypropan-2-yl)-3-[[1-(methoxymethyl)cyclopropyl]methoxy]isoindol-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)OCC2CC2)C3=CN4C=CC(=CC4=N3)N5CCCC5)Br

DOS

IR

Vibrations