Geometry & MOs

Info

ID:	333857
PubChem CID:	127252409
Reduced:	O2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	341.185175
ΔH_f, kcal/mol:	-16.06
Dipole, Da:	6.67
IP(EA), eV:	-9.32(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone

Drug info:

PubChemData

Smile

CNC1=NC=NC(=C1)CC2CN(CCOC2)C(=O)C3=CN=CC=C3

DOS

IR

Vibrations