Geometry & MOs

Info

ID:

334030

PubChem CID:

127252582

Reduced:

N3O4H19C23 (1)

Stoich.:

A3B4C19D23 (1)

Weight, g/mol:

546.119379

ΔHf, kcal/mol:

-38.03

Dipole, Da:

0.86

IP(EA), eV:

 -8.5(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5'R)-3'-[[(3E)-3-(3H-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCN5C=CN=C5)OC

DOS

IR

Vibrations