Geometry & MOs

Info

ID:

448013

PubChem CID:

135287587

Reduced:

ON9H25C27 (1)

Stoich.:

AB9C25D27 (1)

Weight, g/mol:

475.193215

ΔHf, kcal/mol:

177.49

Dipole, Da:

7.29

IP(EA), eV:

 -8.78(-2.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S)-1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]ethanol

Drug info:

PubChemData

Smile

CC1=CN(C=N1)C2=CN=CC3=N/C(=C/4\C5=C(NN4)N=CC(=C5)C6=CC(=CN=C6)OC7CCNCC7)/C=C23

DOS

IR

Vibrations