Geometry & MOs

Info

ID:

172694

PubChem CID:

75542148

Reduced:

SO2N5C16H16 (1)

Stoich.:

AB2C5D16E16 (1)

Weight, g/mol:

510.139548

ΔHf, kcal/mol:

19.41

Dipole, Da:

6.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.888262

Charge, e:

 0

Chem-info

IUPAC name:

8-[2-(3,4-dimethoxyphenyl)ethyl]-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

Drug info:

PubChemData

Smile

C[N+]1=C2N=NC(=S)N2C3=C(C1=O)C=CC(=C3)C(=O)NC4CCCC4

DOS

IR

Vibrations