Geometry & MOs

Info

ID:

194716

PubChem CID:

78580619

Reduced:

Cl2S2F3N3O6H26C35 (1)

Stoich.:

A2B2C3D3E6F26G35 (1)

Weight, g/mol:

629.129043

ΔHf, kcal/mol:

-312.58

Dipole, Da:

6.45

IP(EA), eV:

 -8.91(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[(8S)-8-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)[C@@H]2C3C4CC(C3SC5=C2SC(=O)N5)C6C4C(=O)N(C6=O)C7=CC=CC=C7C(F)(F)F)OCC(=O)NC8=CC(=C(C=C8)Cl)Cl

DOS

IR

Vibrations