Geometry & MOs

Info

ID:

334761

PubChem CID:

127253436

Reduced:

ClN3O6H24C26 (1)

Stoich.:

AB3C6D24E26 (1)

Weight, g/mol:

554.310435

ΔHf, kcal/mol:

-164.63

Dipole, Da:

5.23

IP(EA), eV:

 -8.88(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCN4C=NC5=CC=CC=C5C4=O

DOS

IR

Vibrations