Geometry & MOs

Info

ID:	125276
PubChem CID:	50917976
Reduced:	NO2C29H45 (1)
Stoich.:	AB2C29D45 (1)
Weight, g/mol:	320.163711
ΔH_f, kcal/mol:	-111.48
Dipole, Da:	6.02
IP(EA), eV:	-8.78(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(1R)-1-aminoethyl]anilino]-6-(4-methylphenyl)pyrimidin-5-ol

Drug info:

PubChemData

Smile

C[C@@H](CCCC(C)(C)O)C1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H](CC3=C)CC#N)O)C

DOS

IR

Vibrations