Geometry & MOs

Info

ID:

448384

PubChem CID:

135290549

Reduced:

ClSO2N6H19C24 (1)

Stoich.:

ABC2D6E19F24 (1)

Weight, g/mol:

578.129173

ΔHf, kcal/mol:

111.93

Dipole, Da:

5.78

IP(EA), eV:

 -9.26(-1.64)

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]-N-(4-hydroxyphenyl)acetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations