Geometry & MOs

Info

ID:

177960

PubChem CID:

76258699

Reduced:

SO4N5C22H28 (1)

Stoich.:

AB4C5D22E28 (1)

Weight, g/mol:

454.038117

ΔHf, kcal/mol:

-89.96

Dipole, Da:

2.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.868693

Charge, e:

 0

Chem-info

IUPAC name:

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-10-yl)methylsulfanyl]-N-[2-oxo-5-(trifluoromethyl)pyridin-3-ylidene]acetamide

Drug info:

PubChemData

Smile

CCCC[N+]1=C2C(C(=O)N(C1=O)CC3=CSC(=N3)C4=CC=C(O4)C)N(C(=N2)CO)CCC

DOS

IR

Vibrations