Geometry & MOs

Info

ID:	16133
PubChem CID:	460110
Reduced:	ClF2O2N5H16C20 (1)
Stoich.:	AB2C2D5E16F20 (1)
Weight, g/mol:	431.096059
ΔH_f, kcal/mol:	-74.17
Dipole, Da:	3.28
IP(EA), eV:	-9.91(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-3-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]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)Cl

DOS

IR

Vibrations