Geometry & MOs

Info

ID:

438506

PubChem CID:

135228248

Reduced:

ClON5H14C17 (1)

Stoich.:

ABC5D14E17 (1)

Weight, g/mol:

476.172752

ΔHf, kcal/mol:

90.89

Dipole, Da:

4.54

IP(EA), eV:

 -9.21(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-2-[15-chloro-9-(ethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-oxazole

Drug info:

PubChemData

Smile

CCC#CC1=C2CN3C(=NN=C3C4=C(N2C=N1)C=CC(=C4)Cl)CO

DOS

IR

Vibrations