Geometry & MOs

Info

ID:	332401
PubChem CID:	127250687
Reduced:	O3N6C18H20 (1)
Stoich.:	A3B6C18D20 (1)
Weight, g/mol:	411.263425
ΔH_f, kcal/mol:	30.4
Dipole, Da:	5.46
IP(EA), eV:	-9.11(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-1-[2-[5-(1-methylpyrazol-4-yl)pyridin-2-yl]morpholin-4-yl]butan-1-one

Drug info:

PubChemData

Smile

CC1=NON=C1CC(=O)N2CCOC(C2)C3=NC=C(C=C3)C4=CN(N=C4)C

DOS

IR

Vibrations