Geometry & MOs

Info

ID:

397478

PubChem CID:

135030264

Reduced:

ON5C25H37 (1)

Stoich.:

AB5C25D37 (1)

Weight, g/mol:

425.279075

ΔHf, kcal/mol:

24.8

Dipole, Da:

7.17

IP(EA), eV:

 -9.09(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,6R)-5-[2-[(10S)-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC2([C@@H](C1(C)CC[C@]3(CCN4C=NC5=C4C(=NC=N5)N3O)C)CCCC2=C)C

DOS

IR

Vibrations