Geometry & MOs

Info

ID:	166647
PubChem CID:	74721349
Reduced:	SN3O7C21H28 (1)
Stoich.:	AB3C7D21E28 (1)
Weight, g/mol:	423.189312
ΔH_f, kcal/mol:	-128.87
Dipole, Da:	17.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.952779
Charge, e:	1

Chem-info

IUPAC name:

5-amino-3-[1-cyano-2-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C[NH+]2CCOCC2)O)C3=C(C=CC(=C3)[N+](=O)[O-])OC

DOS

IR

Vibrations