Geometry & MOs

Info

ID:

85842

PubChem CID:

49879682

Reduced:

ClN3H17C18 (1)

Stoich.:

AB3C17D18 (1)

Weight, g/mol:

492.097763

ΔHf, kcal/mol:

102.08

Dipole, Da:

1.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.087359

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,9S,10S,11S,12R,16S)-14-(4-fluorophenyl)-9-(2-methylphenyl)-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

C1CC2=C(C3=CC=CC=C3N=C2C1)NCC4=CN=CC=C4.[Cl-]

DOS

IR

Vibrations