Geometry & MOs

Info

ID:	151381
PubChem CID:	53801170
Reduced:	ClN3F4O4H17C18 (1)
Stoich.:	AB3C4D4E17F18 (1)
Weight, g/mol:	454.16166
ΔH_f, kcal/mol:	-216.99
Dipole, Da:	11.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756408
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-3-(trifluoromethyl)phenyl]ethanone

Drug info:

PubChemData

Smile

CCN[N+](C)(C)OC1=C(C=C(C(=C1F)C(=O)C2=CC=CC=C2[N+](=O)[O-])C(F)(F)F)Cl

DOS

IR

Vibrations