Geometry & MOs

Info

ID:

299864

PubChem CID:

117733106

Reduced:

ClSO5N8C39H47 (1)

Stoich.:

ABC5D8E39F47 (1)

Weight, g/mol:

441.136781

ΔHf, kcal/mol:

-93.8

Dipole, Da:

4.98

IP(EA), eV:

 -8.86(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-(8-azabicyclo[3.2.1]octan-3-yloxy)-4-fluorophenyl]-(10-chloro-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)methanone

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](N1C2=NN=C3N2C=C(C=C3)O[C@@H]4CC[C@@H](C5=CC=CC=C45)NC(=O)NC6=CC(=NN6C7=CC(=C(C=C7)Cl)COS(=O)(=O)C)C(C)(C)C)C

DOS

IR

Vibrations