Geometry & MOs

Info

ID:	85895
PubChem CID:	49879952
Reduced:	ClNO5C22H23 (1)
Stoich.:	ABC5D22E23 (1)
Weight, g/mol:	398.077081
ΔH_f, kcal/mol:	-152.18
Dipole, Da:	12.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806996
Charge, e:	-1

Chem-info

IUPAC name:

8-[(dimethylamino)methyl]-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one;chloride

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=C1O)CN(C)C)OC=C(C2=O)C3=CC4=C(C=C3)OCCO4.[Cl-]

DOS

IR

Vibrations