Geometry & MOs

Info

ID:	427850
PubChem CID:	135164442
Reduced:	O2N7C28H29 (1)
Stoich.:	A2B7C28D29 (1)
Weight, g/mol:	439.212058
ΔH_f, kcal/mol:	27.73
Dipole, Da:	4.65
IP(EA), eV:	-8.63(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-piperazin-1-ylpyrimidin-5-yl)spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]

Drug info:

PubChemData

Smile

C1CC2=NC3=C(N2C4(C1)CCC5=CC=CC=C45)N=C(C=C3)C6=CN=C(N=C6)N7CCN(CC7)C(=O)CO

DOS

IR

Vibrations