Geometry & MOs

Info

ID:	154124
PubChem CID:	56313514
Reduced:	FO2N4C26H31 (1)
Stoich.:	AB2C4D26E31 (1)
Weight, g/mol:	398.186652
ΔH_f, kcal/mol:	-39.14
Dipole, Da:	5.18
IP(EA), eV:	-9.05(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations