Geometry & MOs

Info

ID:	424616
PubChem CID:	135123332
Reduced:	SO4N7C36H41 (1)
Stoich.:	AB4C7D36E41 (1)
Weight, g/mol:	278.13789
ΔH_f, kcal/mol:	-33.83
Dipole, Da:	5.24
IP(EA), eV:	-8.95(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-1-(6-nitropyridin-3-yl)-4-(oxetan-3-yl)piperazine

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN=CC=C6)C

DOS

IR

Vibrations