Geometry & MOs

Info

ID:

396973

PubChem CID:

135029528

Reduced:

O3N5C23H29 (1)

Stoich.:

A3B5C23D29 (1)

Weight, g/mol:

423.22704

ΔHf, kcal/mol:

-24.35

Dipole, Da:

3.96

IP(EA), eV:

 -9.27(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,5R,8aR)-5-[(E)-2-[(10R)-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl]ethenyl]-5,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalene-1,6-dione

Drug info:

PubChemData

Smile

C[C@]1(CCN2C=NC3=C2C(=NC=N3)N1O)/C=C/[C@]4([C@@H]5CCCC(=O)[C@]5(CCC4=O)C)C

DOS

IR

Vibrations