Geometry & MOs

Info

ID:	217982
PubChem CID:	85088689
Reduced:	NO2H23C29 (1)
Stoich.:	AB2C23D29 (1)
Weight, g/mol:	417.139865
ΔH_f, kcal/mol:	106.27
Dipole, Da:	2.13
IP(EA), eV:	-8.99(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-hydroxyphenyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

Drug info:

PubChemData

Smile

COC(=O)C1(C2C=CC(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2C5C1=CC=CC=C5)C#N

DOS

IR

Vibrations