Geometry & MOs

Info

ID:	321814
PubChem CID:	126667011
Reduced:	NF3C11H14 (1)
Stoich.:	AB3C11D14 (1)
Weight, g/mol:	469.167394
ΔH_f, kcal/mol:	-130.49
Dipole, Da:	4.4
IP(EA), eV:	-9.43(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-5-[(2R,4S)-4-fluoro-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1(CC=CC(=C1F)F)[C@H]2C[C@@H](CN2)F

DOS

IR

Vibrations