Geometry & MOs

Info

ID:

335046

PubChem CID:

127253852

Reduced:

ClN3O6C24H28 (1)

Stoich.:

AB3C6D24E28 (1)

Weight, g/mol:

688.267919

ΔHf, kcal/mol:

-165.54

Dipole, Da:

3.32

IP(EA), eV:

 -8.85(-0.4)

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]-4-methylsulfanyl-N-[5-(phenoxymethyl)-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)NCCCC4=NC(=NO4)C(C)C

DOS

IR

Vibrations