Geometry & MOs

Info

ID:

448393

PubChem CID:

135290603

Reduced:

ClS2N7H20C27 (1)

Stoich.:

AB2C7D20E27 (1)

Weight, g/mol:

434.133196

ΔHf, kcal/mol:

233.94

Dipole, Da:

6.52

IP(EA), eV:

 -9.3(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S)-7-(4-chlorophenyl)-4-(2-cyclopentylethynyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC4=NN=C(S4)C)C5=CC=C(C=C5)Cl)C#CC6=CC=CC=N6

DOS

IR

Vibrations