Geometry & MOs

Info

ID:

334700

PubChem CID:

127253375

Reduced:

ClN5O7H20C24 (1)

Stoich.:

AB5C7D20E24 (1)

Weight, g/mol:

590.285283

ΔHf, kcal/mol:

-139.02

Dipole, Da:

5.83

IP(EA), eV:

 -9.25(-1.84)

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-(5-cyclobutyl-1H-1,2,4-triazol-3-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=C(C=CC(=C4)C5=NNN=N5)C(=O)O

DOS

IR

Vibrations