Geometry & MOs

Info

ID:

173150

PubChem CID:

75604090

Reduced:

PSTcNa3N13O16C57H66 (1)

Stoich.:

ABCD3E13F16G57H66 (1)

Weight, g/mol:

344.171162

ΔHf, kcal/mol:

-574.59

Dipole, Da:

14.94

IP(EA), eV:

 -7.13(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 6-ethyl-5,5,9-trimethyl-9-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate

Drug info:

PubChemData

Smile

[CH2-]OCC(CCO)(CO)NCC(=O)[O-].C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)[O-].C1=CC(=CC=C1C(=O)NC(CCC(=O)NCCOCCOCCNC(=O)C2=CN=C(C=C2)NN)C(=O)[O-])NCC3=NC4C(=NC(=NC4=O)N)N=C3.[Na+].[Na+].[Na+].[Tc]

DOS

IR

Vibrations