Geometry & MOs

Info

ID:

65311

PubChem CID:

29212042

Reduced:

SO3N4C23H28 (1)

Stoich.:

AB3C4D23E28 (1)

Weight, g/mol:

444.165369

ΔHf, kcal/mol:

-92.0

Dipole, Da:

6.49

IP(EA), eV:

 -8.86(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)CCCN2C[C@H](CCC2=O)C(=O)NCC3=CSC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations