Geometry & MOs

Info

ID:	360216
PubChem CID:	127300859
Reduced:	O2N5C22H29 (1)
Stoich.:	A2B5C22D29 (1)
Weight, g/mol:	384.202222
ΔH_f, kcal/mol:	-27.72
Dipole, Da:	2.13
IP(EA), eV:	-8.86(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)CNC(=O)C3=CC4=C(CCC4)C=C3

DOS

IR

Vibrations