Geometry & MOs

Info

ID:	16131
PubChem CID:	460108
Reduced:	O2F5N5H16C21 (1)
Stoich.:	A2B5C5D16E21 (1)
Weight, g/mol:	465.122416
ΔH_f, kcal/mol:	-226.28
Dipole, Da:	4.48
IP(EA), eV:	-10.08(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)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)C(F)(F)F

DOS

IR

Vibrations