Geometry & MOs

Info

ID:

448396

PubChem CID:

135290630

Reduced:

ClSO3N5C29H30 (1)

Stoich.:

ABC3D5E29F30 (1)

Weight, g/mol:

458.108044

ΔHf, kcal/mol:

1.14

Dipole, Da:

5.01

IP(EA), eV:

 -9.34(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCOCC4)C5=CC=C(C=C5)Cl)C#CC6CCOCC6

DOS

IR

Vibrations