Geometry & MOs

Info

ID:

438507

PubChem CID:

135228249

Reduced:

ClO2N6C25H25 (1)

Stoich.:

AB2C6D25E25 (1)

Weight, g/mol:

398.125802

ΔHf, kcal/mol:

74.96

Dipole, Da:

5.09

IP(EA), eV:

 -9.1(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-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-methyl-4,5-dihydro-1,3-oxazole

Drug info:

PubChemData

Smile

CCOCC1=NN=C2N1CC3=C(N=CN3C4=C2C=C(C=C4)Cl)C5=N[C@@H](CO5)C(=C)/C=C\C=C/C

DOS

IR

Vibrations