Geometry & MOs

Info

ID:	229246
PubChem CID:	87567258
Reduced:	ClFSN3O3C26H33 (1)
Stoich.:	ABCD3E3F26G33 (1)
Weight, g/mol:	485.214841
ΔH_f, kcal/mol:	-117.95
Dipole, Da:	5.54
IP(EA), eV:	-8.84(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CCCN1C=C(C=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations