Geometry & MOs

Info

ID:

445352

PubChem CID:

135266404

Reduced:

ClS2O4N6H41C43 (1)

Stoich.:

AB2C4D6E41F43 (1)

Weight, g/mol:

427.189592

ΔHf, kcal/mol:

71.99

Dipole, Da:

2.87

IP(EA), eV:

 -8.13(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-amino-1-(6,7-dihydroisoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)C6=CC(=C(C=C6)NCCSC7=CC=CC=C7)[N+](=O)[O-])C=O

DOS

IR

Vibrations