Geometry & MOs

Info

ID:	228800
PubChem CID:	87565820
Reduced:	ON2S2C6H12 (1)
Stoich.:	AB2C2D6E12 (1)
Weight, g/mol:	579.196998
ΔH_f, kcal/mol:	7.61
Dipole, Da:	3.54
IP(EA), eV:	-8.45(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[3-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanedioate;hydrochloride

Drug info:

PubChemData

Smile

C=CC(N)SOSC(C=C)N

DOS

IR

Vibrations