Geometry & MOs

Info

ID:	427416
PubChem CID:	135158684
Reduced:	ClO3N4C20H31 (1)
Stoich.:	AB3C4D20E31 (1)
Weight, g/mol:	510.164553
ΔH_f, kcal/mol:	-101.26
Dipole, Da:	6.84
IP(EA), eV:	-9.33(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-tert-butylphenyl)-6-[2-chloro-5-[[[(2R)-3,3,3-trifluoro-1-hydroxy-2-methoxypropyl]amino]methyl]phenyl]-1H-1,3,5-triazin-4-one

Drug info:

PubChemData

Smile

CCC[C@@H](C)OC1=NC=C(C=C1)/C(=N/C(=N)OC)/N(C)C(C/C(=C\CC)/Cl)O

DOS

IR

Vibrations