Geometry & MOs

Info

ID:	162277
PubChem CID:	57394163
Reduced:	O3N4H16C20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	311.039834
ΔH_f, kcal/mol:	-13.48
Dipole, Da:	4.72
IP(EA), eV:	-9.0(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CNC(=O)C2=CC3=C(N2C1)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5O4

DOS

IR

Vibrations