Geometry & MOs

Info

ID:

296937

PubChem CID:

117602015

Reduced:

ClFN3O7H27C30 (1)

Stoich.:

ABC3D7E27F30 (1)

Weight, g/mol:

537.101538

ΔHf, kcal/mol:

-218.62

Dipole, Da:

9.74

IP(EA), eV:

 -9.27(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

COCCOC1=CC=CC2=C1CCN([C@@H]2C(=O)NC3=CC=C(C=C3)C(=O)O)C(=O)C4CC(=NO4)C5=C(C(=CC=C5)Cl)F

DOS

IR

Vibrations