Geometry & MOs

Info

ID:	361525
PubChem CID:	127303715
Reduced:	O2N5C21H27 (1)
Stoich.:	A2B5C21D27 (1)
Weight, g/mol:	317.196408
ΔH_f, kcal/mol:	-23.43
Dipole, Da:	2.96
IP(EA), eV:	-8.8(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)CN3C(=O)CCC4=CC=CC=C43

DOS

IR

Vibrations