Geometry & MOs

Info

ID:	305668
PubChem CID:	124964638
Reduced:	N3O3C19H23 (1)
Stoich.:	A3B3C19D23 (1)
Weight, g/mol:	341.173942
ΔH_f, kcal/mol:	-51.48
Dipole, Da:	3.52
IP(EA), eV:	-8.74(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepane

Drug info:

PubChemData

Smile

C1COC[C@H](CN1CC2=CC3=C(C=C2)OCCO3)CC4=NC=NC=C4

DOS

IR

Vibrations