Geometry & MOs

Info

ID:	330458
PubChem CID:	127247865
Reduced:	SO3N5C12H19 (1)
Stoich.:	AB3C5D12E19 (1)
Weight, g/mol:	315.136511
ΔH_f, kcal/mol:	-80.1
Dipole, Da:	5.24
IP(EA), eV:	-9.13(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCN(CC(C1)C(=O)N)CC2=NC=CN=C2

DOS

IR

Vibrations