Geometry & MOs

Info

ID:

193183

PubChem CID:

78354328

Reduced:

ClFO3N5C18H20 (1)

Stoich.:

ABC3D5E18F20 (1)

Weight, g/mol:

511.088804

ΔHf, kcal/mol:

-106.1

Dipole, Da:

2.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.851316

Charge, e:

 0

Chem-info

IUPAC name:

9-(2,4-dichlorophenyl)-7,13-dioxo-22-thia-2,12-diazapentacyclo[12.8.0.02,11.03,8.015,21]docosa-3(8),10,15(21)-triene-10-carbonitrile

Drug info:

PubChemData

Smile

CN1C2C(=NC1=[N+]3CCOCC3)N(C(=O)N(C2=O)CC4=C(C=CC=C4Cl)F)C

DOS

IR

Vibrations