Geometry & MOs

Info

ID:

195152

PubChem CID:

78644626

Reduced:

ClSO3N4H12C19 (1)

Stoich.:

ABC3D4E12F19 (1)

Weight, g/mol:

386.058127

ΔHf, kcal/mol:

49.14

Dipole, Da:

1.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.775685

Charge, e:

 0

Chem-info

IUPAC name:

10-[1-methylsulfanyl-2-(4-methylsulfanylphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C(=CC3=CC=C(C=C3)N4C=CN=C4)Cl)C(=O)[O-]

DOS

IR

Vibrations