Geometry & MOs

Info

ID:	360230
PubChem CID:	127300873
Reduced:	O3N6C18H22 (1)
Stoich.:	A3B6C18D22 (1)
Weight, g/mol:	370.200491
ΔH_f, kcal/mol:	-31.37
Dipole, Da:	4.9
IP(EA), eV:	-8.81(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCN(CC3)CC4=CN(N=C4)C

DOS

IR

Vibrations