Geometry & MOs

Info

ID:

178847

PubChem CID:

76389381

Reduced:

N2O3C18H20 (1)

Stoich.:

A2B3C18D20 (1)

Weight, g/mol:

631.285343

ΔHf, kcal/mol:

-87.3

Dipole, Da:

2.33

IP(EA), eV:

 -8.96(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[1-[1-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(=O)N1C=C(C2=CC=CC=C21)C=CC(=O)C(=O)NC(C)(C)C

DOS

IR

Vibrations