Geometry & MOs

Info

ID:	193754
PubChem CID:	78434606
Reduced:	FO2N6C23H26 (1)
Stoich.:	AB2C6D23E26 (1)
Weight, g/mol:	449.193728
ΔH_f, kcal/mol:	13.38
Dipole, Da:	9.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134726
Charge, e:	1

Chem-info

IUPAC name:

(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)-[(7-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCC1=CC2=CC(C(=O)N=C2C=C1)C[NH+](CCO)CC3=NN=NN3CC4=CC=C(C=C4)F

DOS

IR

Vibrations