Geometry & MOs

Info

ID:

446509

PubChem CID:

135275544

Reduced:

ClSF4O5N8H33C39 (1)

Stoich.:

ABC4D5E8F33G39 (1)

Weight, g/mol:

380.137222

ΔHf, kcal/mol:

-130.86

Dipole, Da:

6.04

IP(EA), eV:

 -8.61(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (E)-3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(=O)NC1=NN(C2=C1[C@H]3C#C[C@H]3C2(F)F)CC(=O)N[C@@H](CC4=CC(=CC(=C4)F)F)C5=C(C=CC(=N5)C#CC(C)(C)O)C6=C7C(=C(C=C6)Cl)C(=NN7C)NS(=O)(=O)C

DOS

IR

Vibrations