Geometry & MOs

Info

ID:	422704
PubChem CID:	135118275
Reduced:	O4N5C26H31 (1)
Stoich.:	A4B5C26D31 (1)
Weight, g/mol:	343.200825
ΔH_f, kcal/mol:	-57.65
Dipole, Da:	3.99
IP(EA), eV:	-8.53(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methoxypyridin-3-yl)methanone

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1OCC3=CN(CCOC4=CC=C(CC(=O)NC5CCCN(C5)C2)C=C4)N=N3

DOS

IR

Vibrations