Geometry & MOs

Info

ID:	182070
PubChem CID:	76837245
Reduced:	S2N8O8C52H57 (1)
Stoich.:	A2B8C8D52E57 (1)
Weight, g/mol:	332.06366
ΔH_f, kcal/mol:	-198.91
Dipole, Da:	10.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.249047
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-4-[3-methyl-5-(6-methylpyridin-2-yl)pyrazolidin-4-yl]pyridine

Drug info:

Smile

CNCC(CSC1CC(=O)N(C1=O)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C4=C5C=CC(=[N+](C)C6=CC=CC=C6)C=C5OC7=C4C=CC(=C7)N(C)C8=CC=CC=C8)C(=O)NCCC(=O)N

DOS

IR

Vibrations