Geometry & MOs

Info

ID:	226658
PubChem CID:	87550981
Reduced:	BrN4S5O7H23C29 (1)
Stoich.:	AB4C5D7E23F29 (1)
Weight, g/mol:	320.127326
ΔH_f, kcal/mol:	-92.43
Dipole, Da:	14.2
IP(EA), eV:	-9.02(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-nitro-2-[4-(3-pyridin-3-ylprop-2-ynylidene)piperidin-1-yl]pyridine

Drug info:

PubChemData

Smile

CC(=O)NC1=NC2=C(S1)C=C(C=C2)C3=CN=C(S3)S(=O)(=O)C4=CC=C(C=C4)OC.COC1=CC=C(C=C1)S(=O)(=O)C2=NC=C(S2)Br

DOS

IR

Vibrations