Geometry & MOs

Info

ID:	264130
PubChem CID:	103431135
Reduced:	OSN2C6H9 (2)
Stoich.:	ABC2D6E9 (2)
Weight, g/mol:	258.136828
ΔH_f, kcal/mol:	-49.17
Dipole, Da:	8.33
IP(EA), eV:	-8.56(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[2-(3-ethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol

Drug info:

PubChemData

Smile

CN1CCC(C1)CNC2=C(C(=C(S2)C#N)N)S(=O)(=O)C

DOS

IR

Vibrations