Geometry & MOs

Info

ID:	333454
PubChem CID:	127252006
Reduced:	O2N5C23H25 (1)
Stoich.:	A2B5C23D25 (1)
Weight, g/mol:	394.24811
ΔH_f, kcal/mol:	9.05
Dipole, Da:	2.9
IP(EA), eV:	-8.9(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-1-[2-[6-(pyrimidin-2-ylamino)pyridin-3-yl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(=O)N2CCCCC2C3=CN=C(C=C3)NC4=NC=CN=C4

DOS

IR

Vibrations