Geometry & MOs

Info

ID:	360240
PubChem CID:	127300883
Reduced:	ON3C10H15 (2)
Stoich.:	AB3C10D15 (2)
Weight, g/mol:	398.217872
ΔH_f, kcal/mol:	-40.59
Dipole, Da:	7.65
IP(EA), eV:	-8.83(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C=C(C=N1)CN2CCCN(CC2)C(=O)CCC3=C(NC(=NC3=O)C)C

DOS

IR

Vibrations