Geometry & MOs

Info

ID:

422309

PubChem CID:

135117614

Reduced:

O3N4C18H23 (2)

Stoich.:

A3B4C18D23 (2)

Weight, g/mol:

413.236622

ΔHf, kcal/mol:

-192.29

Dipole, Da:

7.63

IP(EA), eV:

 -9.25(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)C2=C(NC(=N2)C3=CC=CC=C3)C)C)CC4=CC=CC=C4

DOS

IR

Vibrations