Geometry & MOs

Info

ID:	331576
PubChem CID:	127248983
Reduced:	SF2O2N4C21H22 (1)
Stoich.:	AB2C2D4E21F22 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	-91.67
Dipole, Da:	5.63
IP(EA), eV:	-8.7(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(5-methylpyrazin-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C3=NC=CC=N3)O)COC4=CC(=C(C=C4)F)F

DOS

IR

Vibrations