Geometry & MOs

Info

ID:	309736
PubChem CID:	126556713
Reduced:	FON6H31C33 (1)
Stoich.:	ABC6D31E33 (1)
Weight, g/mol:	359.243359
ΔH_f, kcal/mol:	84.32
Dipole, Da:	6.08
IP(EA), eV:	-8.34(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea

Drug info:

PubChemData

Smile

CC1=C(C=NC=C1)C2=CC\3=C(C=C2C)NN/C3=C\4/C=C5C(=N4)C=CN=C5C6=CC(=CC(=C6)F)OCCN7CCCC7

DOS

IR

Vibrations