Geometry & MOs

Info

ID:	166503
PubChem CID:	74701367
Reduced:	FO2N7C28H31 (1)
Stoich.:	AB2C7D28E31 (1)
Weight, g/mol:	515.244501
ΔH_f, kcal/mol:	34.2
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.393049
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methylidene]-6,8-dimethylquinolin-2-one

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(C3=NN=NN3CC4CCCO4)[NH+]5CCN(CC5)C6=CC=C(C=C6)F)C(=O)N=C2C(=C1)C

DOS

IR

Vibrations