Geometry & MOs

Info

ID:

32131

PubChem CID:

4266326

Reduced:

ClSN4O5H19C21 (1)

Stoich.:

ABC4D5E19F21 (1)

Weight, g/mol:

553.064524

ΔHf, kcal/mol:

-119.01

Dipole, Da:

8.53

IP(EA), eV:

 -8.58(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(3-chlorophenyl)-12,12-dimethyl-3-[(4-nitrophenyl)methylsulfanyl]-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=C2C(=O)N(C(=N2)SCC(=O)NC(=O)N)C3=CC(=C(C=C3)Cl)OC

DOS

IR

Vibrations