Geometry & MOs

Info

ID:

445212

PubChem CID:

135265036

Reduced:

N3O3C36H43 (1)

Stoich.:

A3B3C36D43 (1)

Weight, g/mol:

449.231456

ΔHf, kcal/mol:

-38.71

Dipole, Da:

4.3

IP(EA), eV:

 -8.57(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[3-[ethylamino(hydroxy)methyl]-4-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-2H-1,2-oxazol-5-ylidene]-3-hydroxy-4-propan-2-ylcyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCNC(=O)C1=NOC(=C1C2=CC3=C(CN(CC3)CC(C)C)C=C2)C4=CC(=C(C=C4C)OCC5=CC=CC=C5)C(C)C

DOS

IR

Vibrations