Geometry & MOs

Info

ID:

166819

PubChem CID:

74738016

Reduced:

FSN3O5C23H29 (1)

Stoich.:

ABC3D5E23F29 (1)

Weight, g/mol:

400.260017

ΔHf, kcal/mol:

-175.26

Dipole, Da:

4.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754131

Charge, e:

 1

Chem-info

IUPAC name:

4-acetyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Drug info:

PubChemData

Smile

C1COCC[NH+]1CC(C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)F)S(=O)(=O)N4CCOCC4

DOS

IR

Vibrations