Geometry & MOs

Info

ID:

313505

PubChem CID:

126615168

Reduced:

O5N6C36H44 (1)

Stoich.:

A5B6C36D44 (1)

Weight, g/mol:

613.2952

ΔHf, kcal/mol:

-130.8

Dipole, Da:

8.31

IP(EA), eV:

 -8.22(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[1-[(1R)-6-ethoxy-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]azetidin-3-yl]acetate

Drug info:

PubChemData

Smile

CCN(C(C)C)C(=O)C1=NN/C(=C\2/C=C(C(=CC2=O)O)C(C)C)/N1C3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC(=C(C(=C5)C)O)C

DOS

IR

Vibrations