Geometry & MOs

Info

ID:

334527

PubChem CID:

127253202

Reduced:

NO8C25H27 (1)

Stoich.:

AB8C25D27 (1)

Weight, g/mol:

673.293405

ΔHf, kcal/mol:

-254.56

Dipole, Da:

4.32

IP(EA), eV:

 -8.46(-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-[2-(1-methylbenzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(CC(=O)OC)C2=C(C=CC3=C2O/C(=C\N4CCOCC4)/C3=O)O)OC

DOS

IR

Vibrations