Geometry & MOs

Info

ID:

334138

PubChem CID:

127252690

Reduced:

N4O7C36H42 (1)

Stoich.:

A4B7C36D42 (1)

Weight, g/mol:

603.258065

ΔHf, kcal/mol:

-192.48

Dipole, Da:

7.39

IP(EA), eV:

 -7.86(-0.66)

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-(1,3-benzodioxol-5-yl)-3-methylbutanamide

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NCCN4C=CC5=C4C=CC(=C5)OC)OC)OC)OC

DOS

IR

Vibrations