Geometry & MOs

Info

ID:

315399

PubChem CID:

126625873

Reduced:

FS2N4O6C46H49 (1)

Stoich.:

AB2C4D6E46F49 (1)

Weight, g/mol:

527.307182

ΔHf, kcal/mol:

-289.64

Dipole, Da:

8.08

IP(EA), eV:

 -8.87(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(E)-N'-[5-cyclooctyl-5-(4-fluorophenyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3-fluorobenzamide

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)NC(=O)C4=C(C5CS[C@H](N5C4=O)C6=C(C=C(C=C6)F)C78CC9CC(C7)CC(C9)(C8)NC(=O)C1=C(C2CS[C@H](N2C1=O)C1=CC=CC=C1)O)O

DOS

IR

Vibrations