Geometry & MOs

Info

ID:	424058
PubChem CID:	135121161
Reduced:	ClF3O3N5H13C19 (1)
Stoich.:	AB3C3D5E13F19 (1)
Weight, g/mol:	463.065901
ΔH_f, kcal/mol:	-146.43
Dipole, Da:	5.42
IP(EA), eV:	-10.0(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[1-[(2-cyclopropyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

Drug info:

PubChemData

Smile

CCC1=NC(=O)C(C=N1)CN2C=NC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations