Geometry & MOs

Info

ID:

85815

PubChem CID:

49879510

Reduced:

ClN2O2F3H17C20 (1)

Stoich.:

AB2C2D3E17F20 (1)

Weight, g/mol:

470.097014

ΔHf, kcal/mol:

-127.18

Dipole, Da:

3.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.144986

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[(1R,2R,9S,10S,11S,12R,16S)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C(N=C2C=C1)C)NC3=CC=CC(=C3)C(F)(F)F.[Cl-]

DOS

IR

Vibrations