Geometry & MOs

Info

ID:

187248

PubChem CID:

77550587

Reduced:

FSN4O5C26H30 (1)

Stoich.:

ABC4D5E26F30 (1)

Weight, g/mol:

569.184125

ΔHf, kcal/mol:

-222.35

Dipole, Da:

3.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.999396

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 2-[1-[3-[8-chloro-6-(2,3-dimethoxyphenyl)-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]propyl]tetrazol-5-yl]acetate

Drug info:

PubChemData

Smile

C1CC(CCC1NC(=O)C2=C(C=CC(=C2)CO)O)N3C(=O)C4C=C(C=NC4=[N+](C3=O)C5CCSCC5)F

DOS

IR

Vibrations