Geometry & MOs

Info

ID:	433547
PubChem CID:	135173687
Reduced:	ON3C14H21 (1)
Stoich.:	AB3C14D21 (1)
Weight, g/mol:	459.171559
ΔH_f, kcal/mol:	19.92
Dipole, Da:	3.14
IP(EA), eV:	-7.97(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(oxetan-3-ylsulfonyl)cyclohexyl]methoxy]pyran-4-one

Drug info:

PubChemData

Smile

CNC1=CC=C(C=C1)OC2CN(C2)C3CN(C3)C

DOS

IR

Vibrations