Geometry & MOs

Info

ID:	330457
PubChem CID:	127247861
Reduced:	N3O3C19H25 (1)
Stoich.:	A3B3C19D25 (1)
Weight, g/mol:	313.120861
ΔH_f, kcal/mol:	-127.29
Dipole, Da:	8.96
IP(EA), eV:	-9.15(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC(C1)C(=O)N)C(=O)CC2=CC3=C(CCC3)C=C2

DOS

IR

Vibrations