Geometry & MOs

Info

ID:	144306
PubChem CID:	53347167
Reduced:	N2Cl3O3C21H26 (1)
Stoich.:	A2B3C3D21E26 (1)
Weight, g/mol:	539.08654
ΔH_f, kcal/mol:	-55.53
Dipole, Da:	5.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.787324
Charge, e:	-1

Chem-info

IUPAC name:

4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;iodide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNCCN2CCOCC2)OCC3=C(C=CC=C3Cl)Cl.[Cl-]

DOS

IR

Vibrations