Geometry & MOs

Info

ID:	29117
PubChem CID:	831683
Reduced:	ClO3N4C15H17 (1)
Stoich.:	AB3C4D15E17 (1)
Weight, g/mol:	314.101505
ΔH_f, kcal/mol:	-40.17
Dipole, Da:	2.46
IP(EA), eV:	-8.45(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-4-oxo-1H-pyrimidin-6-yl]acetate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=NNC(=O)C2=C(C(=NN2C)C)Cl)O

DOS

IR

Vibrations