Geometry & MOs

Info

ID:	42063
PubChem CID:	8149105
Reduced:	SO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	261.074956
ΔH_f, kcal/mol:	-45.86
Dipole, Da:	3.65
IP(EA), eV:	-8.39(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-methylphenyl)methoxy]-5-nitro-1H-pyrimidin-6-one

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NC4=CC=C(C=C4)OC

DOS

IR

Vibrations