Geometry & MOs

Info

ID:	49416
PubChem CID:	11532994
Reduced:	ClFO2N4H20C26 (1)
Stoich.:	ABC2D4E20F26 (1)
Weight, g/mol:	474.17102
ΔH_f, kcal/mol:	44.95
Dipole, Da:	3.67
IP(EA), eV:	-8.95(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[2-[5-(4-chlorophenyl)pyridin-2-yl]ethynyl]-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

COCC1=NC(=CC=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

DOS

IR

Vibrations