Geometry & MOs

Info

ID:	127224
PubChem CID:	50995159
Reduced:	ClO3N5F6H14C20 (1)
Stoich.:	AB3C5D6E14F20 (1)
Weight, g/mol:	350.185509
ΔH_f, kcal/mol:	-354.85
Dipole, Da:	3.42
IP(EA), eV:	-9.34(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-pyrimidin-2-ylphenyl)pyrrolidin-3-yl]butanamide

Drug info:

PubChemData

Smile

CNC1=CC(=NC=N1)OC2=C(C=C(C=C2Cl)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)OC(F)(F)F

DOS

IR

Vibrations