Geometry & MOs

Info

ID:

422200

PubChem CID:

135117387

Reduced:

ClN6O8C36H47 (1)

Stoich.:

AB6C8D36E47 (1)

Weight, g/mol:

394.225643

ΔHf, kcal/mol:

-275.27

Dipole, Da:

10.2

IP(EA), eV:

 -9.15(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)COC3=CC=C(C=C3)Cl)CC4=CC=CC=C4)[C@@H](C)O

DOS

IR

Vibrations