Geometry & MOs

Info

ID:

334688

PubChem CID:

127253363

Reduced:

Cl2N2O7C39H46 (1)

Stoich.:

A2B2C7D39E46 (1)

Weight, g/mol:

639.27267

ΔHf, kcal/mol:

-136.56

Dipole, Da:

10.5

IP(EA), eV:

 -7.92(-0.31)

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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-methylsulfanylbutanamide

Drug info:

PubChemData

Smile

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC.Cl.Cl

DOS

IR

Vibrations