Geometry & MOs

Info

ID:

448398

PubChem CID:

135290638

Reduced:

ClSO2N6H21C25 (1)

Stoich.:

ABC2D6E21F25 (1)

Weight, g/mol:

572.156137

ΔHf, kcal/mol:

103.37

Dipole, Da:

8.76

IP(EA), eV:

 -9.12(-1.58)

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]-1-(4-fluoropiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations