Geometry & MOs

Info

ID:	57083
PubChem CID:	22395314
Reduced:	BrN3O3H16C20 (1)
Stoich.:	AB3C3D16E20 (1)
Weight, g/mol:	427.111931
ΔH_f, kcal/mol:	-2.85
Dipole, Da:	6.48
IP(EA), eV:	-8.48(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C2C3=C(C4=C(C=C3)NC=C4)OC(=C2C#N)N)Br)OC

DOS

IR

Vibrations