Geometry & MOs

Info

ID:

180341

PubChem CID:

76617358

Reduced:

BrSO5N6C27H31 (1)

Stoich.:

ABC5D6E27F31 (1)

Weight, g/mol:

640.283175

ΔHf, kcal/mol:

-121.52

Dipole, Da:

8.0

IP(EA), eV:

 -8.5(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(4-benzylphenyl)-N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C3C4C(NCN3)SC(=C4NC2=O)C(=O)NC5=CC(=C(C=C5)CN6CCOCC6)OC)Br

DOS

IR

Vibrations