Geometry & MOs

Info

ID:

83633

PubChem CID:

49859404

Reduced:

O3C14H16 (1)

Stoich.:

A3B14C16 (1)

Weight, g/mol:

554.180149

ΔHf, kcal/mol:

-110.34

Dipole, Da:

2.38

IP(EA), eV:

 -9.23(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

but-3-ynyl (1S,3S)-9-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)-13-methyl-8,10-dioxo-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C2=CC=CC=C2C1=CCC(=O)OC)O

DOS

IR

Vibrations