Geometry & MOs

Info

ID:

419805

PubChem CID:

135109119

Reduced:

N7O7C37H47 (1)

Stoich.:

A7B7C37D47 (1)

Weight, g/mol:

381.17625

ΔHf, kcal/mol:

-286.82

Dipole, Da:

7.24

IP(EA), eV:

 -9.54(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)CN4C=C(C(=O)NC4=O)C

DOS

IR

Vibrations