Geometry & MOs

Info

ID:	219616
PubChem CID:	85154870
Reduced:	ClSO3N5C25H28 (1)
Stoich.:	ABC3D5E25F28 (1)
Weight, g/mol:	522.155353
ΔH_f, kcal/mol:	-20.27
Dipole, Da:	9.5
IP(EA), eV:	-8.92(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[difluoro(phenyl)methyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one

Drug info:

PubChemData

Smile

CN1C=NC=C1C(C2=CC3=C(C(C4=C2C=C(C=C4)Cl)N5CCN(CC5)S(=O)(=O)C)N=CC=C3)OC

DOS

IR

Vibrations