Geometry & MOs

Info

ID:	85754
PubChem CID:	49878783
Reduced:	ON2C19H24 (1)
Stoich.:	AB2C19D24 (1)
Weight, g/mol:	442.222957
ΔH_f, kcal/mol:	-19.0
Dipole, Da:	2.25
IP(EA), eV:	-8.9(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-pyrimidin-2-ylpiperazin-1-yl)-[1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidin-3-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CNC(=O)C2(CCCCC2)N3C=CC=C3

DOS

IR

Vibrations