Geometry & MOs

Info

ID:

445315

PubChem CID:

135266120

Reduced:

ClS3O5N6C49H55 (1)

Stoich.:

AB3C5D6E49F55 (1)

Weight, g/mol:

457.236542

ΔHf, kcal/mol:

-72.32

Dipole, Da:

7.38

IP(EA), eV:

 -7.96(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-2-[4-[[(3,4-dimethylcyclohexa-1,5-dien-1-yl)-hydroxymethoxy]methyl]phenyl]-N-isoquinolin-6-ylpropanamide

Drug info:

PubChemData

Smile

CN1C=NC(=C1C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)CC[C@H](CCN7CCC(CC7)O)CSC8=CC=CC=C8)S(=O)O

DOS

IR

Vibrations