Geometry & MOs

Info

ID:	39897
PubChem CID:	8143161
Reduced:	O2N4C22H33 (1)
Stoich.:	A2B4C22D33 (1)
Weight, g/mol:	384.252526
ΔH_f, kcal/mol:	-56.61
Dipole, Da:	8.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755472
Charge, e:	0

Chem-info

IUPAC name:

2-[[[2-(azocan-1-yl)-2-oxoethyl]-butylamino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCCC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)N3CCCCCCC3

DOS

IR

Vibrations