Geometry & MOs

Info

ID:

334402

PubChem CID:

127252954

Reduced:

O4N5C30H37 (1)

Stoich.:

A4B5C30D37 (1)

Weight, g/mol:

642.280198

ΔHf, kcal/mol:

-17.22

Dipole, Da:

8.92

IP(EA), eV:

 -8.44(-0.82)

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-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide

Drug info:

PubChemData

Smile

C1CCN2CCC[C@H]([C@H]2C1)CNC(=O)[C@@H]3CC4=C(C=CC(=C4)[N+](=O)[O-])N5[C@H]3C6CC(C5)C7=CC=CC(=O)N7C6

DOS

IR

Vibrations