Geometry & MOs

Info

ID:	135780
PubChem CID:	51934859
Reduced:	ClSO2N3H16C18 (1)
Stoich.:	ABC2D3E16F18 (1)
Weight, g/mol:	381.185255
ΔH_f, kcal/mol:	17.31
Dipole, Da:	5.19
IP(EA), eV:	-8.99(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-3-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC=C1)SCC2=NC(=NO2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations