Geometry & MOs

Info

ID:

449743

PubChem CID:

135301108

Reduced:

Cl2O3N4C28H30 (1)

Stoich.:

A2B3C4D28E30 (1)

Weight, g/mol:

597.119479

ΔHf, kcal/mol:

-34.28

Dipole, Da:

6.69

IP(EA), eV:

 -8.42(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-cyanophenyl)methyl]-5-[2-[6-[difluoro-(9-fluoro-6-hydroxy-5H-tetrazolo[5,1-a]isoquinolin-6-yl)methyl]pyridin-3-yl]ethynyl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H](/C(=C(/C)\Cl)/C(=C\N=C)/Cl)OC1=CC2=C(C=C1)NN=C2C3=CC(=CC=C3)C(=O)N4CCC(CC4)CO

DOS

IR

Vibrations