Geometry & MOs

Info

ID:	442304
PubChem CID:	135251174
Reduced:	N3O4F5C16H20 (1)
Stoich.:	A3B4C5D16E20 (1)
Weight, g/mol:	597.233365
ΔH_f, kcal/mol:	-412.95
Dipole, Da:	4.22
IP(EA), eV:	-10.26(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]butanamide

Drug info:

PubChemData

Smile

C1CN(CCC12CC(CO2)N3C=C(C=N3)C(F)F)C(=O)O[C@H](CO)C(F)(F)F

DOS

IR

Vibrations