Geometry & MOs

Info

ID:	184885
PubChem CID:	77224169
Reduced:	SCl2N3O3C25H37 (1)
Stoich.:	AB2C3D3E25F37 (1)
Weight, g/mol:	390.184084
ΔH_f, kcal/mol:	-188.43
Dipole, Da:	5.43
IP(EA), eV:	-8.63(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)C(OC(C2)C3CCN(CC3)CCC(C)NC(=O)C4=CC=CS4)CN)O.Cl.Cl

DOS

IR

Vibrations