Geometry & MOs

Info

ID:	59880
PubChem CID:	24902187
Reduced:	ClN3O4H8C12 (1)
Stoich.:	AB3C4D8E12 (1)
Weight, g/mol:	248.035255
ΔH_f, kcal/mol:	-23.99
Dipole, Da:	3.42
IP(EA), eV:	-10.82(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(6-chloropyrimidin-4-yl)benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=CC(=C1)C2=CC(=NC=N2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations