Geometry & MOs

Info

ID:	360250
PubChem CID:	127300893
Reduced:	O2N5C22H31 (1)
Stoich.:	A2B5C22D31 (1)
Weight, g/mol:	398.231791
ΔH_f, kcal/mol:	-18.73
Dipole, Da:	7.26
IP(EA), eV:	-8.44(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CCN1C=C(C=N1)CN2CCCN(CC2)C(=O)C3=CC=C(C=C3)N4CCOCC4

DOS

IR

Vibrations