Geometry & MOs

Info

ID:	303764
PubChem CID:	124490146
Reduced:	SF2N3O3H17C21 (1)
Stoich.:	AB2C3D3E17F21 (1)
Weight, g/mol:	429.095869
ΔH_f, kcal/mol:	-112.55
Dipole, Da:	1.82
IP(EA), eV:	-9.35(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-difluorophenyl)sulfonyl-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinoline-6-carbonitrile

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)C2=C3C=C(C=CC3=NC=C2S(=O)(=O)C4=CC(=CC(=C4)F)F)C#N)CO

DOS

IR

Vibrations