Geometry & MOs

Info

ID:	136945
PubChem CID:	52127472
Reduced:	SO4N7C16H21 (1)
Stoich.:	AB4C7D16E21 (1)
Weight, g/mol:	419.161383
ΔH_f, kcal/mol:	-43.0
Dipole, Da:	4.93
IP(EA), eV:	-8.84(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[6-amino-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Drug info:

PubChemData

Smile

COCCCNC1=NC(=C(C(=N1)NC2=C(C3=C(S2)CCC3)C(=O)N)[N+](=O)[O-])N

DOS

IR

Vibrations