Geometry & MOs

Info

ID:

448390

PubChem CID:

135290591

Reduced:

ClOSN5H20C25 (1)

Stoich.:

ABCD5E20F25 (1)

Weight, g/mol:

545.176457

ΔHf, kcal/mol:

147.76

Dipole, Da:

8.95

IP(EA), eV:

 -8.94(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1C2=NN=C(N2C3=C(C(=C(S3)C#CC4=NC=C(C=C4)OC)C)C(=N1)C5=CC=C(C=C5)Cl)C

DOS

IR

Vibrations