Geometry & MOs

Info

ID:	228766
PubChem CID:	87565705
Reduced:	SF2N2O2C18H18 (1)
Stoich.:	AB2C2D2E18F18 (1)
Weight, g/mol:	513.209756
ΔH_f, kcal/mol:	-82.06
Dipole, Da:	4.2
IP(EA), eV:	-9.01(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C(OC1=C(C=C2C=CC(=C(C2=N1)F)F)C#C)SC

DOS

IR

Vibrations