Geometry & MOs

Info

ID:

334669

PubChem CID:

127253344

Reduced:

N4O5H22C28 (1)

Stoich.:

A4B5C22D28 (1)

Weight, g/mol:

620.357385

ΔHf, kcal/mol:

-71.11

Dipole, Da:

3.21

IP(EA), eV:

 -8.77(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3N(C(=O)C4=CC=CC=C4N3C2=O)CC(=O)NC5=CC=CC6=C5N=CC=C6)OC

DOS

IR

Vibrations