Geometry & MOs

Info

ID:

67570

PubChem CID:

46506738

Reduced:

SO3N7H13C18 (1)

Stoich.:

AB3C7D13E18 (1)

Weight, g/mol:

566.132544

ΔHf, kcal/mol:

116.78

Dipole, Da:

6.38

IP(EA), eV:

 -8.89(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

Drug info:

PubChemData

Smile

CC1=C(N=NN1C2=CC=CC=C2[N+](=O)[O-])C3=NSC(=N3)NC(=O)C4=CC=CC=C4

DOS

IR

Vibrations