Geometry & MOs

Info

ID:

327331

PubChem CID:

126689558

Reduced:

N4H18C21 (2)

Stoich.:

A4B18C21 (2)

Weight, g/mol:

553.224007

ΔHf, kcal/mol:

398.83

Dipole, Da:

4.71

IP(EA), eV:

 -9.27(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4R)-8-[[6-fluoro-1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]methoxy]-2-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl] propanoate

Drug info:

PubChemData

Smile

C1=CC2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C=C5)C(=C4)C6=C(C(=C(C(=C6)CCCC#N)CCCC#N)CCCC#N)CCCC#N)C=C3

DOS

IR

Vibrations