Geometry & MOs

Info

ID:	437968
PubChem CID:	135227421
Reduced:	SN2F3O3H21C22 (1)
Stoich.:	AB2C3D3E21F22 (1)
Weight, g/mol:	471.152335
ΔH_f, kcal/mol:	-226.1
Dipole, Da:	4.52
IP(EA), eV:	-8.98(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[difluoro(phosphanyl)methyl]-2-propoxyphenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)OC(=O)C)CNCC3=NC(=CS3)C)OC(F)(F)F

DOS

IR

Vibrations