Geometry & MOs

Info

ID:

448397

PubChem CID:

135290637

Reduced:

ClSN6H19C24 (1)

Stoich.:

ABC6D19E24 (1)

Weight, g/mol:

504.113523

ΔHf, kcal/mol:

180.37

Dipole, Da:

8.81

IP(EA), eV:

 -8.73(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[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]pyrazol-1-yl]propanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations