Geometry & MOs

Info

ID:

399061

PubChem CID:

135037420

Reduced:

O3C8H13 (1)

Stoich.:

A3B8C13 (1)

Weight, g/mol:

279.092915

ΔHf, kcal/mol:

-101.79

Dipole, Da:

3.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771126

Charge, e:

 0

Chem-info

IUPAC name:

(7aR)-3-[(S)-benzylsulfinyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@H]1OC(=O)[O-]

DOS

IR

Vibrations