Geometry & MOs

Info

ID:	85892
PubChem CID:	49879932
Reduced:	ClON3C19H25 (1)
Stoich.:	ABC3D19E25 (1)
Weight, g/mol:	280.085279
ΔH_f, kcal/mol:	22.51
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814119
Charge, e:	-1

Chem-info

IUPAC name:

2-[(6-methylquinazolin-4-yl)amino]butanoic acid;chloride

Drug info:

PubChemData

Smile

C1CC2=C(C3=CC=CC=C3N=C2C1)NCCCN4CCOCC4.[Cl-]

DOS

IR

Vibrations