Geometry & MOs

Info

ID:

85817

PubChem CID:

49879512

Reduced:

NSO3H9C10 (2)

Stoich.:

ABC3D9E10 (2)

Weight, g/mol:

542.094569

ΔHf, kcal/mol:

-198.07

Dipole, Da:

9.3

IP(EA), eV:

 -8.95(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,9S,10S,11S,12R,16S)-9-(2-methylphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H]3[C@@H]([C@H]1[C@@H]4[C@@H]2C(=O)N(C4=O)CCC(=O)O)SC5=C([C@@H]3C6=CC=CO6)SC(=O)N5

DOS

IR

Vibrations