Geometry & MOs

Info

ID:

132594

PubChem CID:

51383854

Reduced:

ClFOSN4H21C26 (1)

Stoich.:

ABCDE4F21G26 (1)

Weight, g/mol:

457.263723

ΔHf, kcal/mol:

52.48

Dipole, Da:

1.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.979516

Charge, e:

 -1

Chem-info

IUPAC name:

12-(3-methoxycyclohexyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-13,15-diene-9,1'-cyclohexane]-16-thiolate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2C3=C(C4=C(C=CC(=C4)Cl)O[C@H]3C5=CC=C(C=C5)F)NC6=[N+]2NC(=N6)SC

DOS

IR

Vibrations