Geometry & MOs

Info

ID:

193741

PubChem CID:

78433995

Reduced:

O2N4C20H31 (1)

Stoich.:

A2B4C20D31 (1)

Weight, g/mol:

314.132708

ΔHf, kcal/mol:

-38.67

Dipole, Da:

11.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.061440

Charge, e:

 1

Chem-info

IUPAC name:

11-methyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2C3CCCCC3NC(=C4C=CC=C(C4=O)OC)N2

DOS

IR

Vibrations