Geometry & MOs

Info

ID:

189123

PubChem CID:

77820262

Reduced:

FO5C37H37 (1)

Stoich.:

AB5C37D37 (1)

Weight, g/mol:

594.194834

ΔHf, kcal/mol:

-182.9

Dipole, Da:

3.96

IP(EA), eV:

 -8.95(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoro-4-methylphenyl)acetyl]amino]-3-(2-methylsulfonylphenyl)propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C=CC(CCC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)C(=O)O)OCCCCCC4=CC=C(C=C4)F

DOS

IR

Vibrations