Geometry & MOs

Info

ID:	62743
PubChem CID:	26736563
Reduced:	NO9C28H38 (1)
Stoich.:	AB9C28D38 (1)
Weight, g/mol:	303.118318
ΔH_f, kcal/mol:	-329.76
Dipole, Da:	1.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857313
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-difluorophenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(CC[C@](CC(=O)OC)(C(=O)O[C@@H]1[C@H]2C3=CC4=C(C=C3CC[NH+]5[C@]2(CCC5)C=C1OC)OCO4)O)O

DOS

IR

Vibrations