Geometry & MOs

Info

ID:

445323

PubChem CID:

135266148

Reduced:

ClS2O4N8C48H55 (1)

Stoich.:

AB2C4D8E48F55 (1)

Weight, g/mol:

479.257277

ΔHf, kcal/mol:

-36.82

Dipole, Da:

7.6

IP(EA), eV:

 -7.88(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-(isoquinolin-6-ylamino)-1-(propylamino)but-3-en-2-yl]phenyl]methyl 2-phenylacetate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=CC=CC(=C4)C5=C(N=CN5C6=CC=C(C=C6)Cl)C(N)O)N[C@H](CCN7CCC(CC7)O)CSC8=CC=CC=C8

DOS

IR

Vibrations