Geometry & MOs

Info

ID:	166827
PubChem CID:	74739836
Reduced:	S2N3O5H14C19 (1)
Stoich.:	A2B3C5D14E19 (1)
Weight, g/mol:	462.181115
ΔH_f, kcal/mol:	-20.83
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768399
Charge, e:	1

Chem-info

IUPAC name:

N-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6-morpholin-4-ylpyridin-1-ium-3-amine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2C(=C(C(=O)N2C3=NN=C(S3)SC)[O-])C(=O)C4=CC=CO4

DOS

IR

Vibrations