Geometry & MOs

Info

ID:	17020
PubChem CID:	482360
Reduced:	FON3C11H11 (2)
Stoich.:	ABC3D11E11 (2)
Weight, g/mol:	440.17723
ΔH_f, kcal/mol:	-71.08
Dipole, Da:	5.9
IP(EA), eV:	-8.7(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(dimethylamino)quinazolin-4-one

Drug info:

PubChemData

Smile

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)N(C)C

DOS

IR

Vibrations