Geometry & MOs

Info

ID:	228998
PubChem CID:	87566744
Reduced:	O5C6H11 (2)
Stoich.:	A5B6C11 (2)
Weight, g/mol:	513.209756
ΔH_f, kcal/mol:	-462.58
Dipole, Da:	5.81
IP(EA), eV:	-10.55(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[3-[(Z)-[(4R)-4-acetylsulfanyl-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

Drug info:

PubChemData

Smile

CCOC(CC(=O)O)(CC(=O)O)C(=O)O.C(COCCO)O

DOS

IR

Vibrations