Geometry & MOs

Info

ID:

334737

PubChem CID:

127253412

Reduced:

ClN2O6C22H25 (1)

Stoich.:

AB2C6D22E25 (1)

Weight, g/mol:

684.363533

ΔHf, kcal/mol:

-215.85

Dipole, Da:

10.2

IP(EA), eV:

 -8.82(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCN4CCCC4=O

DOS

IR

Vibrations