Geometry & MOs

Info

ID:

145227

PubChem CID:

53482559

Reduced:

SN3O6C41H45 (1)

Stoich.:

AB3C6D41E45 (1)

Weight, g/mol:

665.208431

ΔHf, kcal/mol:

-138.27

Dipole, Da:

11.54

IP(EA), eV:

 -8.67(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2R)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCC5CCCCC5)[N+](=O)[O-])C67CC8CC(C6)CC(C8)C7

DOS

IR

Vibrations