Geometry & MOs

Info

ID:	331535
PubChem CID:	127248942
Reduced:	SF2O2N4C22H24 (1)
Stoich.:	AB2C2D4E22F24 (1)
Weight, g/mol:	438.208947
ΔH_f, kcal/mol:	-97.96
Dipole, Da:	2.55
IP(EA), eV:	-8.64(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4,6-dimethylpyrimidin-2-yl)-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-4-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C3=NC=CC=N3)O)CCOC4=CC(=C(C=C4)F)F

DOS

IR

Vibrations