Geometry & MOs

Info

ID:

448395

PubChem CID:

135290625

Reduced:

ClOSN6H19C25 (1)

Stoich.:

ABCD6E19F25 (1)

Weight, g/mol:

563.175789

ΔHf, kcal/mol:

143.51

Dipole, Da:

5.95

IP(EA), eV:

 -9.29(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9S)-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-pentaen-9-yl]-1-morpholin-4-ylethanone

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N)C4=CC=C(C=C4)Cl)C#CC5=CC=CC=N5

DOS

IR

Vibrations