Geometry & MOs

Info

ID:	229611
PubChem CID:	87568164
Reduced:	FSO4N5C19H22 (1)
Stoich.:	ABC4D5E19F22 (1)
Weight, g/mol:	521.191519
ΔH_f, kcal/mol:	-106.29
Dipole, Da:	5.47
IP(EA), eV:	-9.29(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C(C1=CC=CC=C1F)N2CCC(/C(=C\C3=NN(N=N3)CCC(=O)O)/C2)S

DOS

IR

Vibrations