Geometry & MOs

Info

ID:	360210
PubChem CID:	127300853
Reduced:	SO2N5C19H31 (1)
Stoich.:	AB2C5D19E31 (1)
Weight, g/mol:	392.23246
ΔH_f, kcal/mol:	-59.97
Dipole, Da:	4.41
IP(EA), eV:	-8.75(0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)CSCC(=O)N3CCCCC3

DOS

IR

Vibrations