Geometry & MOs

Info

ID:	324318
PubChem CID:	126677422
Reduced:	SN2O3C20H22 (1)
Stoich.:	AB2C3D20E22 (1)
Weight, g/mol:	561.283886
ΔH_f, kcal/mol:	-46.6
Dipole, Da:	5.78
IP(EA), eV:	-8.89(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[2-[(3S,4R)-4-[3-(2-methoxyethoxy)phenyl]-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidin-1-yl]ethyl]pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2CCNC[C@H]2CS(=O)(=O)C3=CC=CC(=C3)C#N

DOS

IR

Vibrations