Geometry & MOs

Info

ID:

334135

PubChem CID:

127252687

Reduced:

ClN3O6C26H28 (1)

Stoich.:

AB3C6D26E28 (1)

Weight, g/mol:

549.258734

ΔHf, kcal/mol:

-182.53

Dipole, Da:

8.1

IP(EA), eV:

 -8.85(-0.71)

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]-3-methyl-N-(1H-pyrazol-5-yl)butanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC(=C(C=C4)N(C)C)C(=O)NC

DOS

IR

Vibrations