Geometry & MOs

Info

ID:	16132
PubChem CID:	460109
Reduced:	F2O2N5H19C24 (1)
Stoich.:	A2B2C5D19E24 (1)
Weight, g/mol:	447.150681
ΔH_f, kcal/mol:	-44.72
Dipole, Da:	4.32
IP(EA), eV:	-8.76(-1.05)
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]benzo[g]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=CC5=CC=CC=C5C=C4C3=O

DOS

IR

Vibrations