Geometry & MOs

Info

ID:

448385

PubChem CID:

135290556

Reduced:

ClSO2N6H23C31 (1)

Stoich.:

ABC2D6E23F31 (1)

Weight, g/mol:

436.11246

ΔHf, kcal/mol:

126.34

Dipole, Da:

9.42

IP(EA), eV:

 -8.43(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(oxan-4-yl)ethynyl]-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)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C#CC6=CC=CC=N6

DOS

IR

Vibrations