Geometry & MOs

Info

ID:

228720

PubChem CID:

87565610

Reduced:

N7O8C52H53 (1)

Stoich.:

A7B8C52D53 (1)

Weight, g/mol:

424.162077

ΔHf, kcal/mol:

13.86

Dipole, Da:

6.25

IP(EA), eV:

 -8.43(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-3-ylmethylidene)piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

C1CC(N(C1)[C@]2(C3=CC=C(CC2(CC4=CC=CC=C4)C(=O)N)C=C3)C(=O)NC(=O)O)N(C5CCCN5[C@]6(C7=CC=C(CC6(CC8=CC=CC=C8)C(=O)N)C=C7)C(=O)NC(=O)O)C9=CC=CC=C9

DOS

IR

Vibrations