Geometry & MOs

Info

ID:	331542
PubChem CID:	127248949
Reduced:	SO2N4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	428.213364
ΔH_f, kcal/mol:	-19.6
Dipole, Da:	4.19
IP(EA), eV:	-9.03(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,6-dihydro-2H-pyran-5-ylmethyl)-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)CC3=NC=CN3)O)CCOC4=CC=CC=C4

DOS

IR

Vibrations