Geometry & MOs

Info

ID:	138156
PubChem CID:	52320319
Reduced:	FN3O5C19H19 (1)
Stoich.:	AB3C5D19E19 (1)
Weight, g/mol:	389.138699
ΔH_f, kcal/mol:	-170.59
Dipole, Da:	6.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755093
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)N3CCC[C@@H](C3)C(=O)[O-])F

DOS

IR

Vibrations