Geometry & MOs

Info

ID:

187670

PubChem CID:

77606702

Reduced:

Cl3N5O7C33H36 (1)

Stoich.:

A3B5C7D33E36 (1)

Weight, g/mol:

557.263819

ΔHf, kcal/mol:

-224.39

Dipole, Da:

5.24

IP(EA), eV:

 -8.69(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(3-aminophenyl)propanoic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C(C(=O)NC(CC(=O)O)C2=CC(=CC=C2)N)N(C3=CC4=C(C=C3)C=NC=C4)N)OC(C)C.C(=O)(C(Cl)(Cl)Cl)O

DOS

IR

Vibrations