Geometry & MOs

Info

ID:	44181
PubChem CID:	10501487
Reduced:	NF3O6C18H23 (1)
Stoich.:	AB3C6D18E23 (1)
Weight, g/mol:	406.142976
ΔH_f, kcal/mol:	-374.11
Dipole, Da:	19.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764732
Charge, e:	0

Chem-info

IUPAC name:

(1,6-diphenylpyrazolo[3,4-d]pyrimidin-4-yl)-(4-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)OC(=O)CCN)C(C)(C)CC(=O)O)C.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations