Geometry & MOs

Info

ID:	184914
PubChem CID:	77228602
Reduced:	BrSN4O7C27H27 (1)
Stoich.:	ABC4D7E27F27 (1)
Weight, g/mol:	423.085738
ΔH_f, kcal/mol:	-111.63
Dipole, Da:	9.72
IP(EA), eV:	-9.05(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-amino-5-methylpyrazolidin-4-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-6-sulfonamide

Drug info:

PubChemData

Smile

CC(=O)OC(C1=NN(C2=C1CC3CC2C3(C)C)C)C4(C5N(C4=O)C(=C(S5)CC6=CC=C(C=C6)[N+](=O)[O-])C(=O)O)Br

DOS

IR

Vibrations