Geometry & MOs

Info

ID:	22694
PubChem CID:	598375
Reduced:	ClSO2N3C13H14 (1)
Stoich.:	ABC2D3E13F14 (1)
Weight, g/mol:	311.049526
ΔH_f, kcal/mol:	-40.85
Dipole, Da:	9.42
IP(EA), eV:	-8.88(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCCSC2=NC(=O)C=C(N2)N)Cl

DOS

IR

Vibrations