Geometry & MOs

Info

ID:

334432

PubChem CID:

127252984

Reduced:

ClN2O5H21C24 (1)

Stoich.:

AB2C5D21E24 (1)

Weight, g/mol:

686.241035

ΔHf, kcal/mol:

-122.02

Dipole, Da:

5.18

IP(EA), eV:

 -8.4(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methylbutanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC=CC5=C4C=CN5

DOS

IR

Vibrations