Geometry & MOs

Info

ID:

449773

PubChem CID:

135301325

Reduced:

FO3N4C25H34 (2)

Stoich.:

AB3C4D25E34 (2)

Weight, g/mol:

481.116187

ΔHf, kcal/mol:

-342.85

Dipole, Da:

1.41

IP(EA), eV:

 -8.86(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[difluoro-[5-[3-(3-fluorophenyl)-3-hydroxyprop-1-ynyl]pyridin-2-yl]methyl]-9-fluoro-5H-tetrazolo[5,1-a]isoquinolin-6-ol

Drug info:

PubChemData

Smile

C[C@](C(=O)N[C@H](C1=NC2=C(N1)C=C(C=C2)C3=CC(=C(C=C3F)C4=CC5=C(C=C4)N=C(N5)C(C(C)(C)C)NC(=O)[C@@](C)(C(C)(C)C)OC(=O)N(C)C)F)C(C)(C)C)(C(C)(C)C)OC(=O)N(C)C

DOS

IR

Vibrations