Geometry & MOs

Info

ID:	339138
PubChem CID:	127260517
Reduced:	NSO3H15C16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	260.127326
ΔH_f, kcal/mol:	-51.03
Dipole, Da:	8.07
IP(EA), eV:	-8.45(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,4-diamino-3,6-dimethyl-4H-pyrimidin-5-yl) benzoate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1NC=S)COC(=O)C2=CC=CC=C2

DOS

IR

Vibrations