Geometry & MOs

Info

ID:

423787

PubChem CID:

135120218

Reduced:

O6N8C41H56 (1)

Stoich.:

A6B8C41D56 (1)

Weight, g/mol:

351.150429

ΔHf, kcal/mol:

-225.57

Dipole, Da:

5.58

IP(EA), eV:

 -9.32(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-methylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

CCN1C(=CC(=N1)CC(C)C)C(=O)N2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C2)CC3=CC=CC=C3)C)C)C(C)C)C)C4=CC=CC=C4

DOS

IR

Vibrations