Geometry & MOs

Info

ID:

180241

PubChem CID:

76603064

Reduced:

ClSN5O5C27H28 (1)

Stoich.:

ABC5D5E27F28 (1)

Weight, g/mol:

536.182648

ΔHf, kcal/mol:

-63.45

Dipole, Da:

4.69

IP(EA), eV:

 -8.97(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[1-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,2,4-triazol-3-yl]acetate

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)SC1=NN(N=N1)CCC2C3=CC=CN3C4=C(C=C(C=C4)Cl)C(O2)C5=C(C(=CC=C5)OC)OC

DOS

IR

Vibrations