Geometry & MOs

Info

ID:	417755
PubChem CID:	135102645
Reduced:	NOC10H12 (2)
Stoich.:	ABC10D12 (2)
Weight, g/mol:	333.135638
ΔH_f, kcal/mol:	-36.54
Dipole, Da:	3.71
IP(EA), eV:	-8.52(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-chloropyridin-4-yl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1C3(CCN(CC3)CC4=CC=CC=N4)OCC2

DOS

IR

Vibrations