Geometry & MOs

Info

ID:	136836
PubChem CID:	52109556
Reduced:	O2N4C15H21 (1)
Stoich.:	A2B4C15D21 (1)
Weight, g/mol:	376.189926
ΔH_f, kcal/mol:	-37.42
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.085270
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-2-amine

Drug info:

PubChemData

Smile

C1COCCN1C2=[NH+]C(=NC3=CC=CC=C32)NCCCO

DOS

IR

Vibrations