Geometry & MOs

Info

ID:	49406
PubChem CID:	11532982
Reduced:	ClFO3N5C23H25 (1)
Stoich.:	ABC3D5E23F25 (1)
Weight, g/mol:	473.142757
ΔH_f, kcal/mol:	-95.7
Dipole, Da:	5.11
IP(EA), eV:	-8.71(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(E)-3-[3-chloro-4-(2-ethoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-2-carboxylate

Drug info:

PubChemData

Smile

CNC(=O)C1CC(CCN1C)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC

DOS

IR

Vibrations