Geometry & MOs

Info

ID:	193430
PubChem CID:	78394680
Reduced:	ON3C27H28 (1)
Stoich.:	AB3C27D28 (1)
Weight, g/mol:	423.136799
ΔH_f, kcal/mol:	98.38
Dipole, Da:	0.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.524306
Charge, e:	0

Chem-info

IUPAC name:

3-(2,4-dichlorophenyl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C=CC=NN2CC[NH+](CC2)C3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations