Geometry & MOs

Info

ID:	165688
PubChem CID:	74583504
Reduced:	N4C26H33 (1)
Stoich.:	A4B26C33 (1)
Weight, g/mol:	417.085574
ΔH_f, kcal/mol:	89.98
Dipole, Da:	8.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117350
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[(2-chlorophenyl)methyl]-3-methyl-4-(trifluoromethyl)-3aH-pyrazolo[3,4-b]pyridin-6-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NC=C(C=N2)C[NH+]3CCCC(C3)N(C)CCC4=CC=CC=C4

DOS

IR

Vibrations