Geometry & MOs

Info

ID:

51954

PubChem CID:

12014725

Reduced:

ClSO2N3H22C28 (1)

Stoich.:

ABC2D3E22F28 (1)

Weight, g/mol:

485.096476

ΔHf, kcal/mol:

41.19

Dipole, Da:

1.68

IP(EA), eV:

 -8.75(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,6S)-7-(4-chlorophenyl)-4-phenyl-9-phenylsulfanyl-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2=CC=C[C@@H]3N2N([C@H]4[C@@H]3C(=O)N(C4=O)C5=CC=CC=C5)C6=CC=C(C=C6)Cl

DOS

IR

Vibrations