Geometry & MOs

Info

ID:

446506

PubChem CID:

135275538

Reduced:

OSN2H52C84 (1)

Stoich.:

ABC2D52E84 (1)

Weight, g/mol:

514.294391

ΔHf, kcal/mol:

342.04

Dipole, Da:

1.77

IP(EA), eV:

 -7.92(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)N(C3=CC=C(C=C3)C4=CC5=C(C=C4)SC6=C5C=CC(=C6)C7=C8C=CC9=CC=CC=C9C8=C(C=C7)N(C1=CC=C(C=C1)C1=CC=CC2=C1OC1=CC=CC=C21)C1=CC=CC2=CC=CC=C21)C1=CC=CC2=C1C1=CC=CC=C1C=C2

DOS

IR

Vibrations