Geometry & MOs

Info

ID:	85894
PubChem CID:	49879937
Reduced:	ClN3O4C13H13 (1)
Stoich.:	AB3C4D13E13 (1)
Weight, g/mol:	416.126476
ΔH_f, kcal/mol:	-98.99
Dipole, Da:	10.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.032005
Charge, e:	-1

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one;chloride

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=CN=C2NC(CC(=O)O)C(=O)O.[Cl-]

DOS

IR

Vibrations