Geometry & MOs

Info

ID:

335063

PubChem CID:

127253869

Reduced:

ClFN3O5H23C25 (1)

Stoich.:

ABC3D5E23F25 (1)

Weight, g/mol:

628.2897

ΔHf, kcal/mol:

-171.48

Dipole, Da:

0.93

IP(EA), eV:

 -8.8(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-2-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC4=NC5=C(N4)C=C(C=C5)F

DOS

IR

Vibrations