Geometry & MOs

Info

ID:	166270
PubChem CID:	74660463
Reduced:	S2N4O4C21H25 (1)
Stoich.:	A2B4C4D21E25 (1)
Weight, g/mol:	497.91232
ΔH_f, kcal/mol:	-55.63
Dipole, Da:	10.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837555
Charge, e:	-1

Chem-info

IUPAC name:

2-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-4,6-dibromophenolate

Drug info:

PubChemData

Smile

CCCN(CCC)C1=C(C(=O)[NH+]2C=CC=C(C2=N1)C)C=C3C(=O)N(C(=S)S3)CC(=O)O

DOS

IR

Vibrations