Geometry & MOs

Info

ID:	173569
PubChem CID:	75654552
Reduced:	BrFNO3H14C23 (1)
Stoich.:	ABCD3E14F23 (1)
Weight, g/mol:	446.195405
ΔH_f, kcal/mol:	-29.06
Dipole, Da:	6.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770522
Charge, e:	0

Chem-info

IUPAC name:

6-amino-4-(3-ethoxy-4-propoxyphenyl)-3-(3-methoxyphenyl)-3a,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)F)[O-]

DOS

IR

Vibrations