Geometry & MOs

Info

ID:

448386

PubChem CID:

135290569

Reduced:

ClOSN4H21C23 (1)

Stoich.:

ABCD4E21F23 (1)

Weight, g/mol:

553.145157

ΔHf, kcal/mol:

100.1

Dipole, Da:

7.17

IP(EA), eV:

 -9.34(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=NCC3=NN=C(N32)C)C4=CC=C(C=C4)Cl)C#CC5CCOCC5

DOS

IR

Vibrations