Geometry & MOs

Info

ID:	354825
PubChem CID:	127287585
Reduced:	ON3C13H25 (1)
Stoich.:	AB3C13D25 (1)
Weight, g/mol:	398.231791
ΔH_f, kcal/mol:	-57.19
Dipole, Da:	3.01
IP(EA), eV:	-8.81(1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methylamino]methyl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1CCC(CC1)N(C)C(=O)C2CCN(C2)C

DOS

IR

Vibrations