Geometry & MOs

Info

ID:

448088

PubChem CID:

135288382

Reduced:

O2N8H20C25 (1)

Stoich.:

A2B8C20D25 (1)

Weight, g/mol:

529.164949

ΔHf, kcal/mol:

141.27

Dipole, Da:

5.18

IP(EA), eV:

 -8.68(-2.34)

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]-2,2,2-trifluoroethanol

Drug info:

PubChemData

Smile

CC(C)C(=O)NC1=CN=CC(=C1)C2=NC\3=C(C=C2)NN/C3=C\4/N=C5C=CN=C(C5=N4)C6=COC=C6

DOS

IR

Vibrations