Geometry & MOs

Info

ID:	244930
PubChem CID:	99431612
Reduced:	N2F3O4C22H25 (1)
Stoich.:	A2B3C4D22E25 (1)
Weight, g/mol:	451.117747
ΔH_f, kcal/mol:	-323.43
Dipole, Da:	9.42
IP(EA), eV:	-9.37(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]propanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)NCC[C@@](C2=CC=CC=C2)(C(F)(F)F)O

DOS

IR

Vibrations