Geometry & MOs

Info

ID:

421687

PubChem CID:

135116428

Reduced:

O5N7C37H49 (1)

Stoich.:

A5B7C37D49 (1)

Weight, g/mol:

380.140593

ΔHf, kcal/mol:

-169.88

Dipole, Da:

8.88

IP(EA), eV:

 -9.19(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one

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)CCCN4C=CC=N4

DOS

IR

Vibrations