Geometry & MOs

Info

ID:

134295

PubChem CID:

51674717

Reduced:

SN3O3H12C13 (1)

Stoich.:

AB3C3D12E13 (1)

Weight, g/mol:

477.070465

ΔHf, kcal/mol:

-7.24

Dipole, Da:

2.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.780910

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,4S,5R,6S,15S,22S)-7,18-dioxo-19-phenyl-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9,11,13,16(20)-tetraene-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)C2=NN=C(S2)CCC(=O)[O-]

DOS

IR

Vibrations