Geometry & MOs

Info

ID:	404265
PubChem CID:	135065632
Reduced:	O2N3H21C26 (1)
Stoich.:	A2B3C21D26 (1)
Weight, g/mol:	568.13584
ΔH_f, kcal/mol:	50.99
Dipole, Da:	2.57
IP(EA), eV:	-9.05(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)C#N)C4=CC=CC=C4C

DOS

IR

Vibrations