Geometry & MOs

Info

ID:

394206

PubChem CID:

135022532

Reduced:

N2O5Cl6H30C32 (1)

Stoich.:

A2B5C6D30E32 (1)

Weight, g/mol:

571.108391

ΔHf, kcal/mol:

-109.12

Dipole, Da:

5.63

IP(EA), eV:

 -9.62(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,6R,7S,7aR)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2-(trichloromethyl)-3a,6,7,7a-tetrahydro-1,3-benzoxazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2=C[C@@H]([C@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=N)C(Cl)(Cl)Cl)OC(=N)C(Cl)(Cl)Cl

DOS

IR

Vibrations