Geometry & MOs

Info

ID:

448392

PubChem CID:

135290602

Reduced:

ClSO2N7H22C27 (1)

Stoich.:

ABC2D7E22F27 (1)

Weight, g/mol:

541.091014

ΔHf, kcal/mol:

118.45

Dipole, Da:

10.44

IP(EA), eV:

 -9.4(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations